3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid

C15H13NO4S — CID 60650898

IUPAC3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
SMILESO=C(O)C(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H13NO4S/c17-15(18)14(11-4-2-1-3-5-11)10-21-13-8-6-12(7-9-13)16(19)20/h1-9,14H,10H2,(H,17,18)
InChIKeyAFAQIJKJWXULME-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.56
Rot. Bonds6

About 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid

3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid (PubChem CID 60650898) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
PubChem CID60650898
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
SMILESO=C(O)C(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H13NO4S/c17-15(18)14(11-4-2-1-3-5-11)10-21-13-8-6-12(7-9-13)16(19)20/h1-9,14H,10H2,(H,17,18)
InChIKeyAFAQIJKJWXULME-UHFFFAOYSA-N
XLogP3.56
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.56
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'}

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Related Compounds

2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
1-(4-nitrophenyl)sulfanyl-2-phenylpropan-2-ol
CID 62373997
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570
2-(4-nitrophenyl)sulfanyl-2-phenylacetohydrazide
CID 63581022
(2S)-2-phenyl-3-phenylsulfanylpropanamide
CID 59979029
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
CID 62780631
methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
CID 22820340
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid (CID 60650898) is 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid is O=C(O)C(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is AFAQIJKJWXULME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)14(11-4-2-1-3-5-11)10-21-13-8-6-12(7-9-13)16(19)20/h1-9,14H,10H2,(H,17,18).
What are the key properties of 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid?
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 303.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 60650898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).