3-bromo-5-chlorosulfonyl-4-methylbenzoic acid

C8H6BrClO4S — CID 71755990

IUPAC3-bromo-5-chlorosulfonyl-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6BrClO4S/c1-4-6(9)2-5(8(11)12)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKeyNGBQETUSWJJHBQ-UHFFFAOYSA-N
MW313.56 g/mol
LogP2.38
Rot. Bonds2

About 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid

3-bromo-5-chlorosulfonyl-4-methylbenzoic acid (PubChem CID 71755990) has the molecular formula C8H6BrClO4S and a molecular weight of 313.56 g/mol. Its IUPAC name is 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-chlorosulfonyl-4-methylbenzoic acid
PubChem CID71755990
Molecular FormulaC8H6BrClO4S
Molecular Weight313.56 g/mol
Exact Mass311.89
IUPAC Name3-bromo-5-chlorosulfonyl-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6BrClO4S/c1-4-6(9)2-5(8(11)12)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKeyNGBQETUSWJJHBQ-UHFFFAOYSA-N
XLogP2.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.56
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid (CID 71755990) is 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid?
The InChIKey is NGBQETUSWJJHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO4S/c1-4-6(9)2-5(8(11)12)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid?
3-bromo-5-chlorosulfonyl-4-methylbenzoic acid has a molecular weight of 313.56 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chlorosulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 71755990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).