benzoic acid;2-methylbenzenesulfonyl chloride

C14H13ClO4S — CID 88766670

IUPACbenzoic acid;2-methylbenzenesulfonyl chloride
SMILESCc1ccccc1S(=O)(=O)Cl.O=C(O)c1ccccc1
InChIInChI=1S/C7H7ClO2S.C7H6O2/c1-6-4-2-3-5-7(6)11(8,9)10;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3;1-5H,(H,8,9)
InChIKeyWSLSIYKLPCBSHF-UHFFFAOYSA-N
MW312.77 g/mol
LogP3.31
Rot. Bonds2

About benzoic acid;2-methylbenzenesulfonyl chloride

benzoic acid;2-methylbenzenesulfonyl chloride (PubChem CID 88766670) has the molecular formula C14H13ClO4S and a molecular weight of 312.77 g/mol. Its IUPAC name is benzoic acid;2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Namebenzoic acid;2-methylbenzenesulfonyl chloride
PubChem CID88766670
Molecular FormulaC14H13ClO4S
Molecular Weight312.77 g/mol
Exact Mass312.02
IUPAC Namebenzoic acid;2-methylbenzenesulfonyl chloride
SMILESCc1ccccc1S(=O)(=O)Cl.O=C(O)c1ccccc1
InChIInChI=1S/C7H7ClO2S.C7H6O2/c1-6-4-2-3-5-7(6)11(8,9)10;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3;1-5H,(H,8,9)
InChIKeyWSLSIYKLPCBSHF-UHFFFAOYSA-N
XLogP3.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-methylbenzenesulfonyl chloride?
The IUPAC name of benzoic acid;2-methylbenzenesulfonyl chloride (CID 88766670) is benzoic acid;2-methylbenzenesulfonyl chloride.
What is the SMILES notation for benzoic acid;2-methylbenzenesulfonyl chloride?
The canonical SMILES for benzoic acid;2-methylbenzenesulfonyl chloride is Cc1ccccc1S(=O)(=O)Cl.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-methylbenzenesulfonyl chloride?
The InChIKey is WSLSIYKLPCBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2S.C7H6O2/c1-6-4-2-3-5-7(6)11(8,9)10;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-methylbenzenesulfonyl chloride?
benzoic acid;2-methylbenzenesulfonyl chloride has a molecular weight of 312.77 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 88766670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).