2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid

C12H8BrClO4S2 — CID 43323160

IUPAC2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ccc(Cl)s2)ccc1Br
InChIInChI=1S/C12H8BrClO4S2/c13-10-3-2-8(5-9(10)12(15)16)20(17,18)6-7-1-4-11(14)19-7/h1-5H,6H2,(H,15,16)
InChIKeyVPFHMIZRJHCJOW-UHFFFAOYSA-N
MW395.68 g/mol
LogP3.84
Rot. Bonds4

About 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid

2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid (PubChem CID 43323160) has the molecular formula C12H8BrClO4S2 and a molecular weight of 395.68 g/mol. Its IUPAC name is 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
PubChem CID43323160
Molecular FormulaC12H8BrClO4S2
Molecular Weight395.68 g/mol
Exact Mass393.87
IUPAC Name2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ccc(Cl)s2)ccc1Br
InChIInChI=1S/C12H8BrClO4S2/c13-10-3-2-8(5-9(10)12(15)16)20(17,18)6-7-1-4-11(14)19-7/h1-5H,6H2,(H,15,16)
InChIKeyVPFHMIZRJHCJOW-UHFFFAOYSA-N
XLogP3.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019067
3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81443955
2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 43646395
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
CID 113371569
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
CID 43323123
2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid
CID 104797435
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
2-bromo-5-[(6-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 79263175

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid (CID 43323160) is 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2ccc(Cl)s2)ccc1Br.
What is the InChIKey of 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is VPFHMIZRJHCJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO4S2/c13-10-3-2-8(5-9(10)12(15)16)20(17,18)6-7-1-4-11(14)19-7/h1-5H,6H2,(H,15,16).
What are the key properties of 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid?
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 395.68 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).