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

C18H16O6S — CID 13309305

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIInChI=1S/C18H16O6S/c1-11-12(2)18(19)23-17-10-14(6-9-16(11)17)24-25(20,21)15-7-4-13(22-3)5-8-15/h4-10H,1-3H3
InChIKeyVBPNIRNKMDDCEE-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.19
Rot. Bonds4

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

(3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate (PubChem CID 13309305) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate
PubChem CID13309305
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIInChI=1S/C18H16O6S/c1-11-12(2)18(19)23-17-10-14(6-9-16(11)17)24-25(20,21)15-7-4-13(22-3)5-8-15/h4-10H,1-3H3
InChIKeyVBPNIRNKMDDCEE-UHFFFAOYSA-N
XLogP3.19
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Esuprone
CID 65827
5,7-Dimethoxy-4-phenylchromen-2-one
CID 701671
3,4-dimethyl-7-[(4-methylphenyl)methoxy]-2H-chromen-2-one
CID 882597
7-[(4-fluorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 883300
Coumarin, 7-phenylsulfonyloxy-
CID 555203
Ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 731731
7-(benzyloxy)-3,4-dimethyl-2H-chromen-2-one
CID 882800
3,4-dimethyl-7-[(3-methylphenyl)methoxy]-2H-chromen-2-one
CID 883299
3,4-Dimethyl-7-(2-phenylethoxy)chromen-2-one
CID 10780131
3,4-Dimethyl-2-oxo-2H-1-benzopyran-7-yl benzenesulfonate
CID 13309301
7-(4-Methoxy-benzyloxy)-4-methyl-chromen-2-one
CID 804039
4-Methyl-7-(2-phenylethoxy)chromen-2-one
CID 854709

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate (CID 13309305) is (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate?
The InChIKey is VBPNIRNKMDDCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c1-11-12(2)18(19)23-17-10-14(6-9-16(11)17)24-25(20,21)15-7-4-13(22-3)5-8-15/h4-10H,1-3H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate?
(3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate has a molecular weight of 360.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate is sourced from PubChem (CID 13309305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).