4-methylbenzenesulfonyl chloride

C7H7ClO2S — CID 7397

IUPAC4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKeyYYROPELSRYBVMQ-UHFFFAOYSA-N
MW190.65 g/mol
LogP1.92
Rot. Bonds1

About 4-methylbenzenesulfonyl chloride

4-methylbenzenesulfonyl chloride (PubChem CID 7397) has the molecular formula C7H7ClO2S and a molecular weight of 190.65 g/mol. Its IUPAC name is 4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-methylbenzenesulfonyl chloride
PubChem CID7397
Molecular FormulaC7H7ClO2S
Molecular Weight190.65 g/mol
Exact Mass189.99
IUPAC Name4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKeyYYROPELSRYBVMQ-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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Related Compounds

P-Toluenesulfonamide
CID 6269
p-Toluenesulfonic acid
CID 6101
Chloramine-T
CID 3641960
Benzenesulfonyl chloride
CID 7369
2-Methylbenzenesulfonamide
CID 6924
Diiodomethyl p-tolyl sulfone
CID 62738
4-Methylbenzenethiol
CID 7811
4-Methylbenzenesulfonyl fluoride
CID 9965
Sodium Xylenesulfonate
CID 23668192
p-Toluenesulfonic acid monohydrate
CID 521998
chloramine-T trihydrate
CID 517414
Methyl p-toluenesulfonate
CID 6645

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonyl chloride?
The IUPAC name of 4-methylbenzenesulfonyl chloride (CID 7397) is 4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-methylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-methylbenzenesulfonyl chloride?
The InChIKey is YYROPELSRYBVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3.
What are the key properties of 4-methylbenzenesulfonyl chloride?
4-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 4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 7397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).