2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid

C12H8ClFO4S2 — CID 81461883

IUPAC2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2cccs2)cc(F)c1Cl
InChIInChI=1S/C12H8ClFO4S2/c13-11-9(12(15)16)4-8(5-10(11)14)20(17,18)6-7-2-1-3-19-7/h1-5H,6H2,(H,15,16)
InChIKeyYEXOBOLECRHNAB-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.21
Rot. Bonds4

About 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid

2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid (PubChem CID 81461883) has the molecular formula C12H8ClFO4S2 and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid
PubChem CID81461883
Molecular FormulaC12H8ClFO4S2
Molecular Weight334.78 g/mol
Exact Mass333.95
IUPAC Name2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2cccs2)cc(F)c1Cl
InChIInChI=1S/C12H8ClFO4S2/c13-11-9(12(15)16)4-8(5-10(11)14)20(17,18)6-7-2-1-3-19-7/h1-5H,6H2,(H,15,16)
InChIKeyYEXOBOLECRHNAB-UHFFFAOYSA-N
XLogP3.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
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2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135517
2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
CID 81451931
2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
CID 81461579
2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
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CID 81451743

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid (CID 81461883) is 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2cccs2)cc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is YEXOBOLECRHNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFO4S2/c13-11-9(12(15)16)4-8(5-10(11)14)20(17,18)6-7-2-1-3-19-7/h1-5H,6H2,(H,15,16).
What are the key properties of 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid?
2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid has a molecular weight of 334.78 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 81461883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).