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

C20H18O6S — CID 24979814

IUPAC(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C20H18O6S/c1-13-3-6-16(7-4-13)27(23,24)10-9-19(21)25-15-5-8-17-14(2)11-20(22)26-18(17)12-15/h3-8,11-12H,9-10H2,1-2H3
InChIKeyHOJFTPJDKKWJOJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.18
Rot. Bonds5

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

(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 24979814) has the molecular formula C20H18O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID24979814
Molecular FormulaC20H18O6S
Molecular Weight386.43 g/mol
Exact Mass386.08
IUPAC Name(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C20H18O6S/c1-13-3-6-16(7-4-13)27(23,24)10-9-19(21)25-15-5-8-17-14(2)11-20(22)26-18(17)12-15/h3-8,11-12H,9-10H2,1-2H3
InChIKeyHOJFTPJDKKWJOJ-UHFFFAOYSA-N
XLogP3.18
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 22830923
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 2558778
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate
CID 2424162
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 166610984
(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 57410722

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate (CID 24979814) is (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is HOJFTPJDKKWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S/c1-13-3-6-16(7-4-13)27(23,24)10-9-19(21)25-15-5-8-17-14(2)11-20(22)26-18(17)12-15/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate?
(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 386.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 24979814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).