(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate

C20H18O6S — CID 7744728

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(S(C)(=O)=O)cc3)cc(=O)oc2c1C
InChIInChI=1S/C20H18O6S/c1-12-4-9-17-15(10-18(21)26-19(17)13(12)2)11-25-20(22)14-5-7-16(8-6-14)27(3,23)24/h4-10H,11H2,1-3H3
InChIKeyRGVFQEZFLMIZJD-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.17
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate (PubChem CID 7744728) has the molecular formula C20H18O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
PubChem CID7744728
Molecular FormulaC20H18O6S
Molecular Weight386.43 g/mol
Exact Mass386.08
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(S(C)(=O)=O)cc3)cc(=O)oc2c1C
InChIInChI=1S/C20H18O6S/c1-12-4-9-17-15(10-18(21)26-19(17)13(12)2)11-25-20(22)14-5-7-16(8-6-14)27(3,23)24/h4-10H,11H2,1-3H3
InChIKeyRGVFQEZFLMIZJD-UHFFFAOYSA-N
XLogP3.17
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3890109
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
2-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30196631

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate (CID 7744728) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate is Cc1ccc2c(COC(=O)c3ccc(S(C)(=O)=O)cc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate?
The InChIKey is RGVFQEZFLMIZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S/c1-12-4-9-17-15(10-18(21)26-19(17)13(12)2)11-25-20(22)14-5-7-16(8-6-14)27(3,23)24/h4-10H,11H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate has a molecular weight of 386.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 7744728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).