(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C22H22O6S — CID 2558778

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C22H22O6S/c1-14-4-6-18(7-5-14)29(25,26)9-8-21(23)27-13-17-12-22(24)28-20-11-16(3)15(2)10-19(17)20/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyOJKMOSCWEIPLNE-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.63
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2558778) has the molecular formula C22H22O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2558778
Molecular FormulaC22H22O6S
Molecular Weight414.48 g/mol
Exact Mass414.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C22H22O6S/c1-14-4-6-18(7-5-14)29(25,26)9-8-21(23)27-13-17-12-22(24)28-20-11-16(3)15(2)10-19(17)20/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyOJKMOSCWEIPLNE-UHFFFAOYSA-N
XLogP3.63
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.63
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 24979814
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969357
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014150
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 2558778) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is OJKMOSCWEIPLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S/c1-14-4-6-18(7-5-14)29(25,26)9-8-21(23)27-13-17-12-22(24)28-20-11-16(3)15(2)10-19(17)20/h4-7,10-12H,8-9,13H2,1-3H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 414.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2558778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).