4-methylbenzenesulfonyl bromide

C7H7BrO2S — CID 10130885

IUPAC4-methylbenzenesulfonyl bromide
SMILESCc1ccc(S(=O)(=O)Br)cc1
InChIInChI=1S/C7H7BrO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKeyNTSFJZORNYYLFW-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.08
Rot. Bonds1

About 4-methylbenzenesulfonyl bromide

4-methylbenzenesulfonyl bromide (PubChem CID 10130885) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is 4-methylbenzenesulfonyl bromide.

Molecular Properties

Compound Name4-methylbenzenesulfonyl bromide
PubChem CID10130885
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Name4-methylbenzenesulfonyl bromide
SMILESCc1ccc(S(=O)(=O)Br)cc1
InChIInChI=1S/C7H7BrO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKeyNTSFJZORNYYLFW-UHFFFAOYSA-N
XLogP2.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonyl bromide?
The IUPAC name of 4-methylbenzenesulfonyl bromide (CID 10130885) is 4-methylbenzenesulfonyl bromide.
What is the SMILES notation for 4-methylbenzenesulfonyl bromide?
The canonical SMILES for 4-methylbenzenesulfonyl bromide is Cc1ccc(S(=O)(=O)Br)cc1.
What is the InChIKey of 4-methylbenzenesulfonyl bromide?
The InChIKey is NTSFJZORNYYLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3.
What are the key properties of 4-methylbenzenesulfonyl bromide?
4-methylbenzenesulfonyl bromide has a molecular weight of 235.10 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonyl bromide is sourced from PubChem (CID 10130885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).