3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one

C24H30O6S2 — CID 54188465

IUPAC3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one
SMILESCC(c1ccccc1)C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1COc2ccccc2C1=O
InChIInChI=1S/C24H30O6S2/c1-18(19-9-5-4-6-10-19)24(13-15-31(2,26)27,14-16-32(3,28)29)21-17-30-22-12-8-7-11-20(22)23(21)25/h4-12,18,21H,13-17H2,1-3H3
InChIKeyPGULUSIISBCWLE-UHFFFAOYSA-N
MW478.63 g/mol
LogP3.54
Rot. Bonds9

About 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one

3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one (PubChem CID 54188465) has the molecular formula C24H30O6S2 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one
PubChem CID54188465
Molecular FormulaC24H30O6S2
Molecular Weight478.63 g/mol
Exact Mass478.15
IUPAC Name3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one
SMILESCC(c1ccccc1)C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1COc2ccccc2C1=O
InChIInChI=1S/C24H30O6S2/c1-18(19-9-5-4-6-10-19)24(13-15-31(2,26)27,14-16-32(3,28)29)21-17-30-22-12-8-7-11-20(22)23(21)25/h4-12,18,21H,13-17H2,1-3H3
InChIKeyPGULUSIISBCWLE-UHFFFAOYSA-N
XLogP3.54
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one (CID 54188465) is 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one is CC(c1ccccc1)C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1COc2ccccc2C1=O.
What is the InChIKey of 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one?
The InChIKey is PGULUSIISBCWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6S2/c1-18(19-9-5-4-6-10-19)24(13-15-31(2,26)27,14-16-32(3,28)29)21-17-30-22-12-8-7-11-20(22)23(21)25/h4-12,18,21H,13-17H2,1-3H3.
What are the key properties of 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one?
3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one has a molecular weight of 478.63 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 54188465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).