(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid

C17H17NO6S — CID 147670576

IUPAC(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H17NO6S/c19-17(20)15(10-13-6-8-16(9-7-13)18(21)22)12-25(23,24)11-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,19,20)/t15-/m0/s1
InChIKeyGNDRFCSPLZOAJZ-HNNXBMFYSA-N
MW363.39 g/mol
LogP2.45
Rot. Bonds8

About (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid

(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid (PubChem CID 147670576) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid
PubChem CID147670576
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H17NO6S/c19-17(20)15(10-13-6-8-16(9-7-13)18(21)22)12-25(23,24)11-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,19,20)/t15-/m0/s1
InChIKeyGNDRFCSPLZOAJZ-HNNXBMFYSA-N
XLogP2.45
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid (CID 147670576) is (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid is O=C(O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is GNDRFCSPLZOAJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO6S/c19-17(20)15(10-13-6-8-16(9-7-13)18(21)22)12-25(23,24)11-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid?
(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 363.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 147670576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).