[(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate

C21H14ClNO7S — CID 10456932

IUPAC[(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate
SMILESO=C1c2ccccc2O[C@H](c2ccc(Cl)cc2)[C@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14ClNO7S/c22-14-7-5-13(6-8-14)20-21(19(24)17-3-1-2-4-18(17)29-20)30-31(27,28)16-11-9-15(10-12-16)23(25)26/h1-12,20-21H/t20-,21+/m1/s1
InChIKeyIYPQCDJFWYDISL-RTWAWAEBSA-N
MW459.86 g/mol
LogP4.34
Rot. Bonds5

About [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate

[(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate (PubChem CID 10456932) has the molecular formula C21H14ClNO7S and a molecular weight of 459.86 g/mol. Its IUPAC name is [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate
PubChem CID10456932
Molecular FormulaC21H14ClNO7S
Molecular Weight459.86 g/mol
Exact Mass459.02
IUPAC Name[(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate
SMILESO=C1c2ccccc2O[C@H](c2ccc(Cl)cc2)[C@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14ClNO7S/c22-14-7-5-13(6-8-14)20-21(19(24)17-3-1-2-4-18(17)29-20)30-31(27,28)16-11-9-15(10-12-16)23(25)26/h1-12,20-21H/t20-,21+/m1/s1
InChIKeyIYPQCDJFWYDISL-RTWAWAEBSA-N
XLogP4.34
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
(2R,3R)-2-(4-chlorophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 25171057
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2R,3R)-3-nitro-2-phenyl-2,3-dihydrochromen-4-one
CID 23941129
3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14713900
CID 70381437
CID 70381437
[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate
CID 10645988
(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
CID 703671
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
1-chloro-4-nitrobenzene;ethane
CID 90737802
[chloro(phenyl)methyl] 4-nitrobenzenesulfonate
CID 151342937

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate (CID 10456932) is [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate is O=C1c2ccccc2O[C@H](c2ccc(Cl)cc2)[C@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate?
The InChIKey is IYPQCDJFWYDISL-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H14ClNO7S/c22-14-7-5-13(6-8-14)20-21(19(24)17-3-1-2-4-18(17)29-20)30-31(27,28)16-11-9-15(10-12-16)23(25)26/h1-12,20-21H/t20-,21+/m1/s1.
What are the key properties of [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate?
[(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate has a molecular weight of 459.86 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 10456932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).