3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid

C15H13NO4S — CID 134998831

IUPAC3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c17-15(18)10-14(21-13-4-2-1-3-5-13)11-6-8-12(9-7-11)16(19)20/h1-9,14H,10H2,(H,17,18)
InChIKeyNHWAJRUDWHQWSL-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.90
Rot. Bonds6

About 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid

3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid (PubChem CID 134998831) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid
PubChem CID134998831
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c17-15(18)10-14(21-13-4-2-1-3-5-13)11-6-8-12(9-7-11)16(19)20/h1-9,14H,10H2,(H,17,18)
InChIKeyNHWAJRUDWHQWSL-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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

4-(4-Nitrophenyl)butyric acid
CID 79711
3-(4-Nitrophenyl)propanoic acid
CID 85526
3-[5-(3-Nitrophenyl)thiophen-2-yl]propanoic acid
CID 25210476
2-((2-(4-Nitrophenyl)-2-oxoethyl)thio)benzoic acid
CID 2807539
5-(4-Nitrophenyl)pentanoic acid
CID 299987
7-[4-[(4-Nitrophenyl)methyl]phenyl]heptanoic acid
CID 15667436
[(4-Nitrobenzyl)thio]acetic acid
CID 242647
3-[(4-Nitrophenyl)methylsulfanyl]propanoic acid
CID 245181
2-[2-Nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
CID 6480667
Methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
CID 2802869
8-(4-Nitrophenyl)octanoic acid
CID 12431181
6-(4-Nitrophenyl)hexanoic acid
CID 20496708

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid?
The IUPAC name of 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid (CID 134998831) is 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid?
The canonical SMILES for 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid is O=C(O)CC(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid?
The InChIKey is NHWAJRUDWHQWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)10-14(21-13-4-2-1-3-5-13)11-6-8-12(9-7-11)16(19)20/h1-9,14H,10H2,(H,17,18).
What are the key properties of 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid?
3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid has a molecular weight of 303.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 134998831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).