(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one

C14H9NO4S — CID 703671

IUPAC(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
SMILESO=C1O[C@H](c2ccc([N+](=O)[O-])cc2)Sc2ccccc21
InChIInChI=1S/C14H9NO4S/c16-13-11-3-1-2-4-12(11)20-14(19-13)9-5-7-10(8-6-9)15(17)18/h1-8,14H/t14-/m0/s1
InChIKeyJGPYSTGKMNQEJQ-AWEZNQCLSA-N
MW287.30 g/mol
LogP3.56
Rot. Bonds2

About (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one

(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one (PubChem CID 703671) has the molecular formula C14H9NO4S and a molecular weight of 287.30 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
PubChem CID703671
Molecular FormulaC14H9NO4S
Molecular Weight287.30 g/mol
Exact Mass287.03
IUPAC Name(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
SMILESO=C1O[C@H](c2ccc([N+](=O)[O-])cc2)Sc2ccccc21
InChIInChI=1S/C14H9NO4S/c16-13-11-3-1-2-4-12(11)20-14(19-13)9-5-7-10(8-6-9)15(17)18/h1-8,14H/t14-/m0/s1
InChIKeyJGPYSTGKMNQEJQ-AWEZNQCLSA-N
XLogP3.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
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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Related Compounds

2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
2-(1H-pyrrol-2-yl)-3,1-benzoxathiin-4-one
CID 176765867
(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione
CID 7317126
(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one
CID 7460415
2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one
CID 159049093
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one?
The IUPAC name of (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one (CID 703671) is (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one.
What is the SMILES notation for (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one?
The canonical SMILES for (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one is O=C1O[C@H](c2ccc([N+](=O)[O-])cc2)Sc2ccccc21.
What is the InChIKey of (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one?
The InChIKey is JGPYSTGKMNQEJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H9NO4S/c16-13-11-3-1-2-4-12(11)20-14(19-13)9-5-7-10(8-6-9)15(17)18/h1-8,14H/t14-/m0/s1.
What are the key properties of (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one?
(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one has a molecular weight of 287.30 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one is sourced from PubChem (CID 703671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).