3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid

C12H8Cl2O4S2 — CID 54757813

IUPAC3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2O4S2/c13-8-2-1-7(5-9(8)14)6-20(17,18)10-3-4-19-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyJWLCYXTWTFDTLM-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.73
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid

3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid (PubChem CID 54757813) has the molecular formula C12H8Cl2O4S2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid
PubChem CID54757813
Molecular FormulaC12H8Cl2O4S2
Molecular Weight351.23 g/mol
Exact Mass349.92
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2O4S2/c13-8-2-1-7(5-9(8)14)6-20(17,18)10-3-4-19-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyJWLCYXTWTFDTLM-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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid (CID 54757813) is 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid?
The InChIKey is JWLCYXTWTFDTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O4S2/c13-8-2-1-7(5-9(8)14)6-20(17,18)10-3-4-19-11(10)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid?
3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic 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 3-[(3,4-dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54757813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).