2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid

C9H8ClFO4S — CID 114849296

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C9H8ClFO4S/c10-7-2-1-6(8(11)3-7)4-16(14,15)5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyIHAFNCRPFKFLIK-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.48
Rot. Bonds4

About 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid

2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid (PubChem CID 114849296) has the molecular formula C9H8ClFO4S and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid
PubChem CID114849296
Molecular FormulaC9H8ClFO4S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C9H8ClFO4S/c10-7-2-1-6(8(11)3-7)4-16(14,15)5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyIHAFNCRPFKFLIK-UHFFFAOYSA-N
XLogP1.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
CID 117098093
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
2-(5-chloro-2-fluorophenyl)sulfonylacetic acid
CID 82481568
4-(ethylsulfonylmethyl)-3-fluorophenol
CID 117219422
2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
CID 25220591
3-(4-chloro-2-fluorophenyl)-2-fluoropropanoic acid
CID 131151024
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
2-[(2-amino-4-chlorophenyl)methylsulfonyl]-N-methylacetamide
CID 114231798
2-(4-chloro-2-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 114853604
sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride
CID 173143552
2-(4-chloro-2-fluorophenyl)-1-pyrrolidin-1-ylethanone
CID 56923362

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid (CID 114849296) is 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid?
The InChIKey is IHAFNCRPFKFLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4S/c10-7-2-1-6(8(11)3-7)4-16(14,15)5-9(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid?
2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid has a molecular weight of 266.68 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 114849296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).