2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid

C11H13FO4S — CID 105425444

IUPAC2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid
SMILESCC(C)S(=O)(=O)c1ccccc1C(F)C(=O)O
InChIInChI=1S/C11H13FO4S/c1-7(2)17(15,16)9-6-4-3-5-8(9)10(12)11(13)14/h3-7,10H,1-2H3,(H,13,14)
InChIKeyQIGMBCZLONLOET-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.96
Rot. Bonds4

About 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid

2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid (PubChem CID 105425444) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid
PubChem CID105425444
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Name2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid
SMILESCC(C)S(=O)(=O)c1ccccc1C(F)C(=O)O
InChIInChI=1S/C11H13FO4S/c1-7(2)17(15,16)9-6-4-3-5-8(9)10(12)11(13)14/h3-7,10H,1-2H3,(H,13,14)
InChIKeyQIGMBCZLONLOET-UHFFFAOYSA-N
XLogP1.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid?
The IUPAC name of 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid (CID 105425444) is 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid is CC(C)S(=O)(=O)c1ccccc1C(F)C(=O)O.
What is the InChIKey of 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid?
The InChIKey is QIGMBCZLONLOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-7(2)17(15,16)9-6-4-3-5-8(9)10(12)11(13)14/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid?
2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(2-propan-2-ylsulfonylphenyl)acetic acid is sourced from PubChem (CID 105425444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).