(4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate

C17H13NO7S — CID 7938148

IUPAC(4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C17H13NO7S/c1-10-3-4-12(18(20)21)8-16(10)26(22,23)25-13-5-6-14-11(2)7-17(19)24-15(14)9-13/h3-9H,1-2H3
InChIKeyOSAKBFBQDAGLFY-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.09
Rot. Bonds4

About (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate

(4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate (PubChem CID 7938148) has the molecular formula C17H13NO7S and a molecular weight of 375.36 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate
PubChem CID7938148
Molecular FormulaC17H13NO7S
Molecular Weight375.36 g/mol
Exact Mass375.04
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C17H13NO7S/c1-10-3-4-12(18(20)21)8-16(10)26(22,23)25-13-5-6-14-11(2)7-17(19)24-15(14)9-13/h3-9H,1-2H3
InChIKeyOSAKBFBQDAGLFY-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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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate (CID 7938148) is (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate?
The InChIKey is OSAKBFBQDAGLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO7S/c1-10-3-4-12(18(20)21)8-16(10)26(22,23)25-13-5-6-14-11(2)7-17(19)24-15(14)9-13/h3-9H,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate?
(4-methyl-2-oxochromen-7-yl) 2-methyl-5-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 (4-methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 7938148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).