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

C8H6BrClO4S — CID 45357699

IUPAC4-bromo-3-chlorosulfonyl-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C8H6BrClO4S/c1-4-2-5(8(11)12)3-6(7(4)9)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKeyWKVPXUFUECCEED-UHFFFAOYSA-N
MW313.56 g/mol
LogP2.38
Rot. Bonds2

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

4-bromo-3-chlorosulfonyl-5-methylbenzoic acid (PubChem CID 45357699) has the molecular formula C8H6BrClO4S and a molecular weight of 313.56 g/mol. Its IUPAC name is 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-chlorosulfonyl-5-methylbenzoic acid
PubChem CID45357699
Molecular FormulaC8H6BrClO4S
Molecular Weight313.56 g/mol
Exact Mass311.89
IUPAC Name4-bromo-3-chlorosulfonyl-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C8H6BrClO4S/c1-4-2-5(8(11)12)3-6(7(4)9)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKeyWKVPXUFUECCEED-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 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid (CID 45357699) is 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid?
The InChIKey is WKVPXUFUECCEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO4S/c1-4-2-5(8(11)12)3-6(7(4)9)15(10,13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid?
4-bromo-3-chlorosulfonyl-5-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 4-bromo-3-chlorosulfonyl-5-methylbenzoic acid is sourced from PubChem (CID 45357699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).