(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid

C10H11FO4S — CID 28753239

IUPAC(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H11FO4S/c1-7(10(12)13)6-16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyKZZZLACPRLEARL-SSDOTTSWSA-N
MW246.26 g/mol
LogP1.32
Rot. Bonds4

About (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid

(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid (PubChem CID 28753239) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
PubChem CID28753239
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H11FO4S/c1-7(10(12)13)6-16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyKZZZLACPRLEARL-SSDOTTSWSA-N
XLogP1.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
(2R)-2-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 119366986
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
3-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829254
3-(4-fluorophenyl)sulfonyl-N,N-bis(2-methoxyethyl)-2-methylpropanamide
CID 71857042
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149281
3-(4-fluorophenyl)sulfonyl-2-methyl-N-pyrrolidin-3-ylpropanamide
CID 119451309
N-(2-aminoethyl)-3-(4-fluorophenyl)sulfonyl-2-methyl-N-(2-phenylethyl)propanamide
CID 120886222
3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one
CID 122231061
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylethanol
CID 72829286

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid (CID 28753239) is (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid is C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid?
The InChIKey is KZZZLACPRLEARL-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-7(10(12)13)6-16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid?
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 28753239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).