2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid

C10H11FN2O7S — CID 82846398

IUPAC2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O7S/c1-5(14)9(10(15)16)12-21(19,20)6-2-3-8(13(17)18)7(11)4-6/h2-5,9,12,14H,1H3,(H,15,16)
InChIKeyMFOXJSISHFNLSY-UHFFFAOYSA-N
MW322.27 g/mol
LogP-0.15
Rot. Bonds6

About 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid

2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid (PubChem CID 82846398) has the molecular formula C10H11FN2O7S and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
PubChem CID82846398
Molecular FormulaC10H11FN2O7S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Name2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O7S/c1-5(14)9(10(15)16)12-21(19,20)6-2-3-8(13(17)18)7(11)4-6/h2-5,9,12,14H,1H3,(H,15,16)
InChIKeyMFOXJSISHFNLSY-UHFFFAOYSA-N
XLogP-0.15
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]butanoic acid
CID 82843747
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
(2S,3R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104965162
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid (CID 82846398) is 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid is CC(O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid?
The InChIKey is MFOXJSISHFNLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O7S/c1-5(14)9(10(15)16)12-21(19,20)6-2-3-8(13(17)18)7(11)4-6/h2-5,9,12,14H,1H3,(H,15,16).
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid?
2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid has a molecular weight of 322.27 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 82846398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).