4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid

C12H8Cl2O4S2 — CID 43323782

IUPAC4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C12H8Cl2O4S2/c13-9-3-1-7(12(15)16)5-10(9)20(17,18)6-8-2-4-11(14)19-8/h1-5H,6H2,(H,15,16)
InChIKeyLAVOZHYPBFCPPX-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.73
Rot. Bonds4

About 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid

4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid (PubChem CID 43323782) has the molecular formula C12H8Cl2O4S2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
PubChem CID43323782
Molecular FormulaC12H8Cl2O4S2
Molecular Weight351.23 g/mol
Exact Mass349.92
IUPAC Name4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C12H8Cl2O4S2/c13-9-3-1-7(12(15)16)5-10(9)20(17,18)6-8-2-4-11(14)19-8/h1-5H,6H2,(H,15,16)
InChIKeyLAVOZHYPBFCPPX-UHFFFAOYSA-N
XLogP3.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81443955
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323746
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323160
3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
CID 43323756
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-sulfamoylbenzamide
CID 9107639
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid (CID 43323782) is 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2ccc(Cl)s2)c1.
What is the InChIKey of 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is LAVOZHYPBFCPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O4S2/c13-9-3-1-7(12(15)16)5-10(9)20(17,18)6-8-2-4-11(14)19-8/h1-5H,6H2,(H,15,16).
What are the key properties of 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid?
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 351.23 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).