(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid

C11H11ClFNO4S — CID 141328649

IUPAC(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C11H11ClFNO4S/c12-9-5-7(13)1-2-10(9)19(17,18)8-3-4-14(6-8)11(15)16/h1-2,5,8H,3-4,6H2,(H,15,16)/t8-/m0/s1
InChIKeyCHDNGMUHQUEMBV-QMMMGPOBSA-N
MW307.73 g/mol
LogP2.01
Rot. Bonds2

About (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid

(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid (PubChem CID 141328649) has the molecular formula C11H11ClFNO4S and a molecular weight of 307.73 g/mol. Its IUPAC name is (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
PubChem CID141328649
Molecular FormulaC11H11ClFNO4S
Molecular Weight307.73 g/mol
Exact Mass307.01
IUPAC Name(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C11H11ClFNO4S/c12-9-5-7(13)1-2-10(9)19(17,18)8-3-4-14(6-8)11(15)16/h1-2,5,8H,3-4,6H2,(H,15,16)/t8-/m0/s1
InChIKeyCHDNGMUHQUEMBV-QMMMGPOBSA-N
XLogP2.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-tert-butyl 3-(2-chloro-4-fluorophenylsulfonyl)-pyrrolidine-1-carboxylate
CID 67496058
Tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 67496063
tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
CID 67496098
Tert-butyl 3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
CID 67496099
(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 67496571
3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 67496575
(S)-3-(2-chloro-benzenesulfonyl)-pyrrolidine trifluoroacetate
CID 86664756
(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide
CID 88572900
2-(4-Fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
CID 118209321
3-(2-Chlorophenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)pyrrolidine
CID 141278727
1-[3-(3-Chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one
CID 51093519
1-(3-((4-Chlorophenyl)sulfonyl)pyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 90587784

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid (CID 141328649) is (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid?
The InChIKey is CHDNGMUHQUEMBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11ClFNO4S/c12-9-5-7(13)1-2-10(9)19(17,18)8-3-4-14(6-8)11(15)16/h1-2,5,8H,3-4,6H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid?
(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid has a molecular weight of 307.73 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141328649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).