(2S)-2-(4-nitrophenyl)sulfonylpropanoate

C9H8NO6S- — CID 2463157

IUPAC(2S)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESC[C@@H](C(=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO6S/c1-6(9(11)12)17(15,16)8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)/p-1/t6-/m0/s1
InChIKeyCPLXXAYGPKDGDB-LURJTMIESA-M
MW258.23 g/mol
LogP-0.49
Rot. Bonds4

About (2S)-2-(4-nitrophenyl)sulfonylpropanoate

(2S)-2-(4-nitrophenyl)sulfonylpropanoate (PubChem CID 2463157) has the molecular formula C9H8NO6S- and a molecular weight of 258.23 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenyl)sulfonylpropanoate
PubChem CID2463157
Molecular FormulaC9H8NO6S-
Molecular Weight258.23 g/mol
Exact Mass258.01
IUPAC Name(2S)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESC[C@@H](C(=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO6S/c1-6(9(11)12)17(15,16)8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)/p-1/t6-/m0/s1
InChIKeyCPLXXAYGPKDGDB-LURJTMIESA-M
XLogP-0.49
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
(2R)-N-(4-tert-butylphenyl)-2-(4-nitrophenyl)sulfonylpropanamide
CID 8569521
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984406
[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984470
N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665816
(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
(2R)-N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)sulfonylpropanamide
CID 8571974
[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984527
4-nitrobenzenesulfonic acid
CID 160847002
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenyl)sulfonylpropanoate?
The IUPAC name of (2S)-2-(4-nitrophenyl)sulfonylpropanoate (CID 2463157) is (2S)-2-(4-nitrophenyl)sulfonylpropanoate.
What is the SMILES notation for (2S)-2-(4-nitrophenyl)sulfonylpropanoate?
The canonical SMILES for (2S)-2-(4-nitrophenyl)sulfonylpropanoate is C[C@@H](C(=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(4-nitrophenyl)sulfonylpropanoate?
The InChIKey is CPLXXAYGPKDGDB-LURJTMIESA-M. The full InChI is InChI=1S/C9H9NO6S/c1-6(9(11)12)17(15,16)8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-(4-nitrophenyl)sulfonylpropanoate?
(2S)-2-(4-nitrophenyl)sulfonylpropanoate has a molecular weight of 258.23 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenyl)sulfonylpropanoate is sourced from PubChem (CID 2463157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).