2-(4-nitrophenyl)sulfinylpropanoic acid

C9H9NO5S — CID 61302571

IUPAC2-(4-nitrophenyl)sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5S/c1-6(9(11)12)16(15)8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)
InChIKeyQDGFFOFFWRXUDZ-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.18
Rot. Bonds4

About 2-(4-nitrophenyl)sulfinylpropanoic acid

2-(4-nitrophenyl)sulfinylpropanoic acid (PubChem CID 61302571) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfinylpropanoic acid
PubChem CID61302571
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-(4-nitrophenyl)sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5S/c1-6(9(11)12)16(15)8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)
InChIKeyQDGFFOFFWRXUDZ-UHFFFAOYSA-N
XLogP1.18
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.18
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)methylsulfinyl]propanoic acid
CID 60983503
(2R)-2-(benzenesulfinyl)propanoic acid
CID 100915860
4-nitro-N,N-di(propan-2-yl)benzenesulfinamide
CID 146355841
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
zinc bis(4-nitrobenzenesulfinate)
CID 6098243
2-[(4-nitrophenyl)diazenyl]propanoic acid
CID 91000303
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfinylpropanoic acid?
The IUPAC name of 2-(4-nitrophenyl)sulfinylpropanoic acid (CID 61302571) is 2-(4-nitrophenyl)sulfinylpropanoic acid.
What is the SMILES notation for 2-(4-nitrophenyl)sulfinylpropanoic acid?
The canonical SMILES for 2-(4-nitrophenyl)sulfinylpropanoic acid is CC(C(=O)O)S(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfinylpropanoic acid?
The InChIKey is QDGFFOFFWRXUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-6(9(11)12)16(15)8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12).
What are the key properties of 2-(4-nitrophenyl)sulfinylpropanoic acid?
2-(4-nitrophenyl)sulfinylpropanoic acid has a molecular weight of 243.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfinylpropanoic acid is sourced from PubChem (CID 61302571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).