2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one

C22H26O6S2 — CID 56982670

IUPAC2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCS(=O)(=O)CCC1(CCS(C)(=O)=O)C(=O)c2ccccc2OC1Cc1ccccc1
InChIInChI=1S/C22H26O6S2/c1-29(24,25)14-12-22(13-15-30(2,26)27)20(16-17-8-4-3-5-9-17)28-19-11-7-6-10-18(19)21(22)23/h3-11,20H,12-16H2,1-2H3
InChIKeySMIDYLSQWNANLO-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.73
Rot. Bonds8

About 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one

2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (PubChem CID 56982670) has the molecular formula C22H26O6S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.

Molecular Properties

Compound Name2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
PubChem CID56982670
Molecular FormulaC22H26O6S2
Molecular Weight450.58 g/mol
Exact Mass450.12
IUPAC Name2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCS(=O)(=O)CCC1(CCS(C)(=O)=O)C(=O)c2ccccc2OC1Cc1ccccc1
InChIInChI=1S/C22H26O6S2/c1-29(24,25)14-12-22(13-15-30(2,26)27)20(16-17-8-4-3-5-9-17)28-19-11-7-6-10-18(19)21(22)23/h3-11,20H,12-16H2,1-2H3
InChIKeySMIDYLSQWNANLO-UHFFFAOYSA-N
XLogP2.73
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The IUPAC name of 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (CID 56982670) is 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.
What is the SMILES notation for 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The canonical SMILES for 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is CS(=O)(=O)CCC1(CCS(C)(=O)=O)C(=O)c2ccccc2OC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The InChIKey is SMIDYLSQWNANLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S2/c1-29(24,25)14-12-22(13-15-30(2,26)27)20(16-17-8-4-3-5-9-17)28-19-11-7-6-10-18(19)21(22)23/h3-11,20H,12-16H2,1-2H3.
What are the key properties of 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one has a molecular weight of 450.58 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is sourced from PubChem (CID 56982670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).