3-methylbenzenesulfonyl chloride

C7H7ClO2S — CID 2734595

IUPAC3-methylbenzenesulfonyl chloride
SMILESCc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H7ClO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
InChIKeyKFPMLWUKHQMEBU-UHFFFAOYSA-N
MW190.65 g/mol
LogP1.92
Rot. Bonds1

About 3-methylbenzenesulfonyl chloride

3-methylbenzenesulfonyl chloride (PubChem CID 2734595) has the molecular formula C7H7ClO2S and a molecular weight of 190.65 g/mol. Its IUPAC name is 3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-methylbenzenesulfonyl chloride
PubChem CID2734595
Molecular FormulaC7H7ClO2S
Molecular Weight190.65 g/mol
Exact Mass189.99
IUPAC Name3-methylbenzenesulfonyl chloride
SMILESCc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H7ClO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
InChIKeyKFPMLWUKHQMEBU-UHFFFAOYSA-N
XLogP1.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.65
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbenzenesulfonyl chloride?
The IUPAC name of 3-methylbenzenesulfonyl chloride (CID 2734595) is 3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-methylbenzenesulfonyl chloride is Cc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-methylbenzenesulfonyl chloride?
The InChIKey is KFPMLWUKHQMEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3.
What are the key properties of 3-methylbenzenesulfonyl chloride?
3-methylbenzenesulfonyl chloride has a molecular weight of 190.65 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 2734595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).