(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate

C17H13NO7S — CID 10339427

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
SMILESCc1c(C)c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C17H13NO7S/c1-10-11(2)17(19)24-16-9-13(5-8-15(10)16)25-26(22,23)14-6-3-12(4-7-14)18(20)21/h3-9H,1-2H3
InChIKeyIDMZEPFANZTGIU-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.09
Rot. Bonds4

About (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate

(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate (PubChem CID 10339427) has the molecular formula C17H13NO7S and a molecular weight of 375.36 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
PubChem CID10339427
Molecular FormulaC17H13NO7S
Molecular Weight375.36 g/mol
Exact Mass375.04
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
SMILESCc1c(C)c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C17H13NO7S/c1-10-11(2)17(19)24-16-9-13(5-8-15(10)16)25-26(22,23)14-6-3-12(4-7-14)18(20)21/h3-9H,1-2H3
InChIKeyIDMZEPFANZTGIU-UHFFFAOYSA-N
XLogP3.09
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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

(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
CID 13309315
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
7-methoxy-4-methyl-3-nitrochromen-2-one
CID 118081099
bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate
CID 71945472
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
2-(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 2924556
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 7510280
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate (CID 10339427) is (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate is Cc1c(C)c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2oc1=O.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate?
The InChIKey is IDMZEPFANZTGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO7S/c1-10-11(2)17(19)24-16-9-13(5-8-15(10)16)25-26(22,23)14-6-3-12(4-7-14)18(20)21/h3-9H,1-2H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate?
(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate has a molecular weight of 375.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 10339427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).