(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate

C22H15NO7S — CID 55509201

IUPAC(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15NO7S/c1-14-7-9-17(12-20(14)23(25)26)31(27,28)30-16-8-10-18-21(11-16)29-13-19(22(18)24)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyCNZYLDIORGLOIW-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.44
Rot. Bonds5

About (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate

(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate (PubChem CID 55509201) has the molecular formula C22H15NO7S and a molecular weight of 437.43 g/mol. Its IUPAC name is (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
PubChem CID55509201
Molecular FormulaC22H15NO7S
Molecular Weight437.43 g/mol
Exact Mass437.06
IUPAC Name(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15NO7S/c1-14-7-9-17(12-20(14)23(25)26)31(27,28)30-16-8-10-18-21(11-16)29-13-19(22(18)24)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyCNZYLDIORGLOIW-UHFFFAOYSA-N
XLogP4.44
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.44
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

(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate
CID 52707236
methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate
CID 55565542
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
7-[(3-nitro-2-pyridinyl)oxy]-3-phenylchromen-4-one
CID 134045192
(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 55598116
7-[(1S)-1-(3-nitrophenyl)ethoxy]-3-phenylchromen-4-one
CID 9353691
[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 6997446
7-methyl-3-(2-nitrophenyl)chromen-4-one
CID 11289009
Daidzein 7-Sulfate Potassium Salt
CID 169436996
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 33147172

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate?
The IUPAC name of (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate (CID 55509201) is (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1[N+](=O)[O-].
What is the InChIKey of (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate?
The InChIKey is CNZYLDIORGLOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO7S/c1-14-7-9-17(12-20(14)23(25)26)31(27,28)30-16-8-10-18-21(11-16)29-13-19(22(18)24)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate?
(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 437.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 55509201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).