4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid

C10H11FN2O6S2 — CID 168715430

IUPAC4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C10H11FN2O6S2/c11-20(15,16)7-4-10(14)13(5-7)8-3-6(12)1-2-9(8)21(17,18)19/h1-3,7H,4-5,12H2,(H,17,18,19)
InChIKeyAPAXDWJGVGIGCY-UHFFFAOYSA-N
MW338.34 g/mol
LogP-0.08
Rot. Bonds3

About 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid

4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid (PubChem CID 168715430) has the molecular formula C10H11FN2O6S2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid
PubChem CID168715430
Molecular FormulaC10H11FN2O6S2
Molecular Weight338.34 g/mol
Exact Mass338.00
IUPAC Name4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C10H11FN2O6S2/c11-20(15,16)7-4-10(14)13(5-7)8-3-6(12)1-2-9(8)21(17,18)19/h1-3,7H,4-5,12H2,(H,17,18,19)
InChIKeyAPAXDWJGVGIGCY-UHFFFAOYSA-N
XLogP-0.08
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700602
4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168660676
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(2-amino-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715645
1-(2-bromo-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715621
1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716158
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715207
1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714295
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715301
ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713737
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715550

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The IUPAC name of 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid (CID 168715430) is 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid is Nc1ccc(S(=O)(=O)O)c(N2CC(S(=O)(=O)F)CC2=O)c1.
What is the InChIKey of 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The InChIKey is APAXDWJGVGIGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O6S2/c11-20(15,16)7-4-10(14)13(5-7)8-3-6(12)1-2-9(8)21(17,18)19/h1-3,7H,4-5,12H2,(H,17,18,19).
What are the key properties of 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid has a molecular weight of 338.34 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 168715430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).