3-bromo-4-methylbenzenesulfonyl chloride

C7H6BrClO2S — CID 22465334

IUPAC3-bromo-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H6BrClO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3
InChIKeyWAABTFILMSXGKZ-UHFFFAOYSA-N
MW269.55 g/mol
LogP2.69
Rot. Bonds1

About 3-bromo-4-methylbenzenesulfonyl chloride

3-bromo-4-methylbenzenesulfonyl chloride (PubChem CID 22465334) has the molecular formula C7H6BrClO2S and a molecular weight of 269.55 g/mol. Its IUPAC name is 3-bromo-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-methylbenzenesulfonyl chloride
PubChem CID22465334
Molecular FormulaC7H6BrClO2S
Molecular Weight269.55 g/mol
Exact Mass267.90
IUPAC Name3-bromo-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H6BrClO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3
InChIKeyWAABTFILMSXGKZ-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

m-Bromobenzenesulphonyl chloride
CID 17943
4-(Bromomethyl)benzenesulfonyl chloride
CID 2734409
4-Bromo-3-methylbenzene-1-sulfonyl chloride
CID 2737503
4-Bromo-2-methylbenzenesulfonyl chloride
CID 2781338
(2-Bromophenyl)methanesulfonyl chloride
CID 2761452
5-Bromo-2-methylbenzenesulphonyl chloride
CID 4962163
3-Bromo-4-methylbenzene-1-thiol
CID 12722087
2-Bromo-4-methylbenzene-1-sulfonyl chloride
CID 13394535
2-Bromo-5-methylbenzene-1-sulfonyl chloride
CID 15155338
3-Bromo-4-methylbenzene-1-sulfonamide
CID 18400117
3-Bromo-5-methylbenzenesulfonyl chloride
CID 24728161
3-Bromo-2-methylbenzene-1-sulfonyl chloride
CID 44631001

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-methylbenzenesulfonyl chloride (CID 22465334) is 3-bromo-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-methylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-methylbenzenesulfonyl chloride?
The InChIKey is WAABTFILMSXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3.
What are the key properties of 3-bromo-4-methylbenzenesulfonyl chloride?
3-bromo-4-methylbenzenesulfonyl chloride has a molecular weight of 269.55 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 22465334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).