Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate

Name: Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate
SKU: ACM94277868
Rating: 5 (1 reviews)

CAS

94277-86-8

Catalog Number

ACM94277868

Category

Other Products

Molecular Weight

936.89852;g/mol

Molecular Formula

C₄₂H₂₈N₆O₁₄S₃

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Specification

Synonyms

EINECS 304-670-8; Pentyl 3,4,5-tris(((6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulphonyl)oxy)benzoate; PENTYL 3,4,5-TRIS[[(6-DIAZO-5,6-DIHYDRO-5-OXO-NAPHTHALEN-1-YL)SULFONYL]OXY]BENZOATE;

IUPAC Name

5-[2,3-bis[(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxy]-5-pentoxycarbonylphenoxy]sulfonyl-2-diazonionaphthalen-1-olate

Canonical SMILES

CCCCCOC(=O)C1=CC(=C(C(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CC(=C3[O-])[N+]#N)OS(=O)(=O)C4=CC=CC5=C4C=CC(=C5[O-])[N+]#N)OS(=O)(=O)C6=CC=CC7=C6C=CC(=C7[O-])[N+]#N

InChI Key

NSQSUVGLFLIZAQ-UHFFFAOYSA-N

EC Number

304-670-8

Exact Mass

936.08300

What is the molecular formula of Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

The molecular formula is C42H28N6O14S3.

When was Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate created?

It was created on August 8, 2005.

What is the molecular weight of Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

The molecular weight is 936.9 g/mol.

What is the IUPAC name of Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

The IUPAC name is 5-[2,3-bis[(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxy]-5-pentoxycarbonylphenoxy]sulfonyl-2-diazonionaphthalen-1-olate.

What is the InChI of Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

The InChI is InChI=1S/C42H28N6O14S3/c1-2-3-4-20-59-42(52)23-21-33(60-63(53,54)35-11-5-8-27-24(35)14-17-30(46-43)38(27)49)41(62-65(57,58)37-13-7-10-29-26(37)16-19-32(48-45)40(29)51)34(22-23)61-64(55,56)36-12-6-9-28-25(36)15-18-31(47-44)39(28)50/h5-19,21-22H,2-4,20H2,1H3.

What is the InChIKey of Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

The InChIKey is NSQSUVGLFLIZAQ-UHFFFAOYSA-N.

What is the Canonical SMILES of Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

The Canonical SMILES is CCCCCOC(=O)C1=CC(=C(C(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CC(=C3[O-])[N+]#N)OS(=O)(=O)C4=CC=CC5=C4C=CC(=C5[O-])[N+]#N)OS(=O)(=O)C6=CC=CC7=C6C=CC(=C7[O-])[N+]#N.

What is the XLogP3-AA value of Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

The XLogP3-AA value is 13.5.

How many hydrogen bond acceptors are there in Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

There are 17 hydrogen bond acceptors.

What is the topological polar surface area of Pentyl 3,4,5-tris[[(6-diazo-5,6-dihydro-5-oxo-1-naphthyl)sulfonyl]oxy]benzoate?

The topological polar surface area is 335 Å².