cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid

C13H15FO4S — CID 146374926

IUPACcis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](C(=O)O)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO4S/c1-8-2-7-11(13(15)16)12(8)19(17,18)10-5-3-9(14)4-6-10/h3-6,8,11-12H,2,7H2,1H3,(H,15,16)/t8-,11+,12?/m0/s1
InChIKeyAYGXXMYKIZCSMG-TZFKNLHQSA-N
MW286.32 g/mol
LogP2.10
Rot. Bonds3

About cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid

cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid (PubChem CID 146374926) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
PubChem CID146374926
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Namecis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](C(=O)O)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO4S/c1-8-2-7-11(13(15)16)12(8)19(17,18)10-5-3-9(14)4-6-10/h3-6,8,11-12H,2,7H2,1H3,(H,15,16)/t8-,11+,12?/m0/s1
InChIKeyAYGXXMYKIZCSMG-TZFKNLHQSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 92570174
(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
CID 125485640
(3S)-3-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 174917383
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988
3-(4-fluorophenyl)sulfonyl-2-methylcyclopentan-1-amine
CID 64904071
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 92574921
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873868
cis-(1R,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873866
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 2886463
2-(5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 81008472

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid (CID 146374926) is cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid is C[C@H]1CC[C@@H](C(=O)O)C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is AYGXXMYKIZCSMG-TZFKNLHQSA-N. The full InChI is InChI=1S/C13H15FO4S/c1-8-2-7-11(13(15)16)12(8)19(17,18)10-5-3-9(14)4-6-10/h3-6,8,11-12H,2,7H2,1H3,(H,15,16)/t8-,11+,12?/m0/s1.
What are the key properties of cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 146374926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).