3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid

C10H10ClNO4S — CID 168689837

IUPAC3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESO=C1CC(Cl)CN1c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H10ClNO4S/c11-7-4-10(13)12(6-7)8-2-1-3-9(5-8)17(14,15)16/h1-3,5,7H,4,6H2,(H,14,15,16)
InChIKeyAQSHVZZRECNJQT-UHFFFAOYSA-N
MW275.71 g/mol
LogP1.28
Rot. Bonds2

About 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid

3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid (PubChem CID 168689837) has the molecular formula C10H10ClNO4S and a molecular weight of 275.71 g/mol. Its IUPAC name is 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
PubChem CID168689837
Molecular FormulaC10H10ClNO4S
Molecular Weight275.71 g/mol
Exact Mass275.00
IUPAC Name3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESO=C1CC(Cl)CN1c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H10ClNO4S/c11-7-4-10(13)12(6-7)8-2-1-3-9(5-8)17(14,15)16/h1-3,5,7H,4,6H2,(H,14,15,16)
InChIKeyAQSHVZZRECNJQT-UHFFFAOYSA-N
XLogP1.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168701174
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689165
3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
CID 168689088
4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168687326
4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168689839
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
3-[(4S)-4-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 125119424
3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 119409588
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
N-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonamide
CID 168708383

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The IUPAC name of 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid (CID 168689837) is 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid is O=C1CC(Cl)CN1c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The InChIKey is AQSHVZZRECNJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4S/c11-7-4-10(13)12(6-7)8-2-1-3-9(5-8)17(14,15)16/h1-3,5,7H,4,6H2,(H,14,15,16).
What are the key properties of 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid has a molecular weight of 275.71 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 168689837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).