4-(2-nitrophenyl)sulfinylbutanoic acid

C10H11NO5S — CID 61303159

IUPAC4-(2-nitrophenyl)sulfinylbutanoic acid
SMILESO=C(O)CCCS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5S/c12-10(13)6-3-7-17(16)9-5-2-1-4-8(9)11(14)15/h1-2,4-5H,3,6-7H2,(H,12,13)
InChIKeyPTERDAHZKVMJQI-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.57
Rot. Bonds6

About 4-(2-nitrophenyl)sulfinylbutanoic acid

4-(2-nitrophenyl)sulfinylbutanoic acid (PubChem CID 61303159) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-(2-nitrophenyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name4-(2-nitrophenyl)sulfinylbutanoic acid
PubChem CID61303159
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name4-(2-nitrophenyl)sulfinylbutanoic acid
SMILESO=C(O)CCCS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5S/c12-10(13)6-3-7-17(16)9-5-2-1-4-8(9)11(14)15/h1-2,4-5H,3,6-7H2,(H,12,13)
InChIKeyPTERDAHZKVMJQI-UHFFFAOYSA-N
XLogP1.57
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-nitrophenyl)sulfinylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 5-(2-nitrophenyl)sulfinylpentanoate
CID 45102548
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807986
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807985
5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64650795
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
5-(2-methoxyphenyl)sulfinylpentanoic acid
CID 61290365
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)sulfinylbutanoic acid?
The IUPAC name of 4-(2-nitrophenyl)sulfinylbutanoic acid (CID 61303159) is 4-(2-nitrophenyl)sulfinylbutanoic acid.
What is the SMILES notation for 4-(2-nitrophenyl)sulfinylbutanoic acid?
The canonical SMILES for 4-(2-nitrophenyl)sulfinylbutanoic acid is O=C(O)CCCS(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitrophenyl)sulfinylbutanoic acid?
The InChIKey is PTERDAHZKVMJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c12-10(13)6-3-7-17(16)9-5-2-1-4-8(9)11(14)15/h1-2,4-5H,3,6-7H2,(H,12,13).
What are the key properties of 4-(2-nitrophenyl)sulfinylbutanoic acid?
4-(2-nitrophenyl)sulfinylbutanoic acid has a molecular weight of 257.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)sulfinylbutanoic acid is sourced from PubChem (CID 61303159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).