3-bromo-5-chlorosulfonylbenzoic acid

C7H4BrClO4S — CID 50998467

IUPAC3-bromo-5-chlorosulfonylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H4BrClO4S/c8-5-1-4(7(10)11)2-6(3-5)14(9,12)13/h1-3H,(H,10,11)
InChIKeyIMAIAELPYHNWME-UHFFFAOYSA-N
MW299.53 g/mol
LogP2.07
Rot. Bonds2

About 3-bromo-5-chlorosulfonylbenzoic acid

3-bromo-5-chlorosulfonylbenzoic acid (PubChem CID 50998467) has the molecular formula C7H4BrClO4S and a molecular weight of 299.53 g/mol. Its IUPAC name is 3-bromo-5-chlorosulfonylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-chlorosulfonylbenzoic acid
PubChem CID50998467
Molecular FormulaC7H4BrClO4S
Molecular Weight299.53 g/mol
Exact Mass297.87
IUPAC Name3-bromo-5-chlorosulfonylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H4BrClO4S/c8-5-1-4(7(10)11)2-6(3-5)14(9,12)13/h1-3H,(H,10,11)
InChIKeyIMAIAELPYHNWME-UHFFFAOYSA-N
XLogP2.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chlorosulfonylbenzoic acid?
The IUPAC name of 3-bromo-5-chlorosulfonylbenzoic acid (CID 50998467) is 3-bromo-5-chlorosulfonylbenzoic acid.
What is the SMILES notation for 3-bromo-5-chlorosulfonylbenzoic acid?
The canonical SMILES for 3-bromo-5-chlorosulfonylbenzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-chlorosulfonylbenzoic acid?
The InChIKey is IMAIAELPYHNWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClO4S/c8-5-1-4(7(10)11)2-6(3-5)14(9,12)13/h1-3H,(H,10,11).
What are the key properties of 3-bromo-5-chlorosulfonylbenzoic acid?
3-bromo-5-chlorosulfonylbenzoic acid has a molecular weight of 299.53 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chlorosulfonylbenzoic acid is sourced from PubChem (CID 50998467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).