3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one

C16H14O4S — CID 71342883

IUPAC3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(S(=O)(=O)c1ccccc1)CO2
InChIInChI=1S/C16H14O4S/c1-11-7-8-14-13(9-11)16(17)15(10-20-14)21(18,19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
InChIKeyLRYPUAGUADDPAC-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.41
Rot. Bonds2

About 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one

3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one (PubChem CID 71342883) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one
PubChem CID71342883
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(S(=O)(=O)c1ccccc1)CO2
InChIInChI=1S/C16H14O4S/c1-11-7-8-14-13(9-11)16(17)15(10-20-14)21(18,19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
InChIKeyLRYPUAGUADDPAC-UHFFFAOYSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(E)-2-thienylmethylidene]-2,3-dihydro-4H-chromen-4-one
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3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one (CID 71342883) is 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one is Cc1ccc2c(c1)C(=O)C(S(=O)(=O)c1ccccc1)CO2.
What is the InChIKey of 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one?
The InChIKey is LRYPUAGUADDPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-11-7-8-14-13(9-11)16(17)15(10-20-14)21(18,19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one?
3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one has a molecular weight of 302.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 71342883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).