2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid

C10H10F2O4S — CID 54594523

IUPAC2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CC(F)F)cc1
InChIInChI=1S/C10H10F2O4S/c11-9(12)6-17(15,16)8-3-1-7(2-4-8)5-10(13)14/h1-4,9H,5-6H2,(H,13,14)
InChIKeyJUYTVOCQTRYLDK-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.35
Rot. Bonds5

About 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid

2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid (PubChem CID 54594523) has the molecular formula C10H10F2O4S and a molecular weight of 264.25 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid
PubChem CID54594523
Molecular FormulaC10H10F2O4S
Molecular Weight264.25 g/mol
Exact Mass264.03
IUPAC Name2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CC(F)F)cc1
InChIInChI=1S/C10H10F2O4S/c11-9(12)6-17(15,16)8-3-1-7(2-4-8)5-10(13)14/h1-4,9H,5-6H2,(H,13,14)
InChIKeyJUYTVOCQTRYLDK-UHFFFAOYSA-N
XLogP1.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Mesylphenylacetic acid
CID 572345
4-(Methylthio)phenylacetic acid
CID 4983912
RU79256
CID 447536
alpha-Sulfophenylacetic acid
CID 413605
(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 44451433
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
4-Trifluoromethanesulfonylbenzoic acid
CID 977028
4-Difluoromethanesulfonylbenzoic acid
CID 3272870
2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
1,1-Dioxo-1lambda6-benzothiophene-3-carboxylic acid
CID 4129541

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid (CID 54594523) is 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)CC(F)F)cc1.
What is the InChIKey of 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid?
The InChIKey is JUYTVOCQTRYLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4S/c11-9(12)6-17(15,16)8-3-1-7(2-4-8)5-10(13)14/h1-4,9H,5-6H2,(H,13,14).
What are the key properties of 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid?
2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid has a molecular weight of 264.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 54594523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).