a-Tosyl-(3-bromobenzyl)isocyanide

• CAS: 655256-70-5
• Catalog Number: ACM655256705
• Category: Bromine Series
• Molecular Weight: 350.23
• Molecular Formula: C₁₅H₁₂BrNO₂S
• Synonyms: 3-Bromo-1-[isocyano-(toluene-4-sulfonyl)methyl]benzene;alpha-Tosyl-(3-bromobenzyl)isocyanide
• IUPAC Name: 1-bromo-3-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC(=CC=C2)Br)[N+]#[C-]
• InChI Key: DVWQTDDROHVAFJ-UHFFFAOYSA-N
• Exact Mass: 348.97700
• H-Bond Acceptor: 3
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C15H12BrNO2S.

What is the molecular weight of the compound?

The molecular weight of the compound is 350.2 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 1-bromo-3-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C15H12BrNO2S/c1-11-6-8-14(9-7-11)20(18,19)15(17-2)12-4-3-5-13(16)10-12/h3-10,15H,1H3.

What is the InChIKey of the compound?

The InChIKey of the compound is DVWQTDDROHVAFJ-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC(=CC=C2)Br)[N+]#[C-].

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 3.7.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 3 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 3 rotatable bond counts.