CAS
94213-13-5 Purity
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94213-13-5 Purity
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s-[5-[(p-Chloroanilino)sulfonyl]benzothiazol-2-yl]o-cyclohexyl thiocarbonate
CAS
94213-18-0
Catalog Number
ACM94213180
Category
Other Products
Molecular Weight
483.02386
Molecular Formula
C20H19ClN2O4S3
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Specification
Synonyms
EINECS 303-720-6, S-(5-((p-Chloroanilino)sulphonyl)benzothiazol-2-yl) O-cyclohexyl thiocarbonate, 94213-18-0
IUPAC Name
cyclohexyl [5-[(4-chlorophenyl)sulfamoyl]-1,3-benzothiazol-2-yl]sulfanylformate
Canonical SMILES
C1CCC(CC1)OC(=O)SC2=NC3=C(S2)C=CC(=C3)S(=O)(=O)NC4=CC=C(C=C4)Cl
InChI Key
WKRUUBJGVXQZJR-UHFFFAOYSA-N
Boiling Point
646.6ºC at 760mmHg
Flash Point
344.9ºC
Density
1.52g/cm³
EC Number
303-720-6
Exact Mass
482.02000
H-Bond Acceptor
8
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C20H19ClN2O4S3.
What is the molecular weight of the compound?
The molecular weight of the compound is 483.0 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is cyclohexyl [5-[(4-chlorophenyl)sulfamoyl]-1,3-benzothiazol-2-yl]sulfanylformate.
What is the InChI code of the compound?
The InChI code of the compound is InChI=1S/C20H19ClN2O4S3/c21-13-6-8-14(9-7-13)23-30(25,26)16-10-11-18-17(12-16)22-19(28-18)29-20(24)27-15-4-2-1-3-5-15/h6-12,15,23H,1-5H2.
What is the InChIKey of the compound?
The InChIKey of the compound is WKRUUBJGVXQZJR-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is C1CCC(CC1)OC(=O)SC2=NC3=C(S2)C=CC(=C3)S(=O)(=O)NC4=CC=C(C=C4)Cl.
What is the CAS number of the compound?
The CAS number of the compound is 94213-18-0.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 6.4.
How many hydrogen bond acceptors are present in the compound?
There are 8 hydrogen bond acceptors present in the compound.
How many rotatable bonds are present in the compound?
There are 7 rotatable bonds present in the compound.
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CAS
94213-21-5 Purity
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94213-21-5 Purity
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