2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid

C9H7ClF2O4S — CID 107090533

IUPAC2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CC(F)F)cc1Cl
InChIInChI=1S/C9H7ClF2O4S/c10-7-3-5(1-2-6(7)9(13)14)17(15,16)4-8(11)12/h1-3,8H,4H2,(H,13,14)
InChIKeyOADMKVVSBZBPLS-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.08
Rot. Bonds4

About 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid

2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid (PubChem CID 107090533) has the molecular formula C9H7ClF2O4S and a molecular weight of 284.67 g/mol. Its IUPAC name is 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
PubChem CID107090533
Molecular FormulaC9H7ClF2O4S
Molecular Weight284.67 g/mol
Exact Mass283.97
IUPAC Name2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CC(F)F)cc1Cl
InChIInChI=1S/C9H7ClF2O4S/c10-7-3-5(1-2-6(7)9(13)14)17(15,16)4-8(11)12/h1-3,8H,4H2,(H,13,14)
InChIKeyOADMKVVSBZBPLS-UHFFFAOYSA-N
XLogP2.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid
CID 66877737
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
CID 107090518
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090386

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid (CID 107090533) is 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)CC(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid?
The InChIKey is OADMKVVSBZBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O4S/c10-7-3-5(1-2-6(7)9(13)14)17(15,16)4-8(11)12/h1-3,8H,4H2,(H,13,14).
What are the key properties of 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid?
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid has a molecular weight of 284.67 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid is sourced from PubChem (CID 107090533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).