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

C18H26O6S2 — CID 70575738

IUPAC2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one
SMILESCCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C18H26O6S2/c1-4-10-18(11-13-26(3,22)23)17(19)15(9-12-25(2,20)21)14-7-5-6-8-16(14)24-18/h5-8,15H,4,9-13H2,1-3H3
InChIKeyUSPLGGFGBGDMLS-UHFFFAOYSA-N
MW402.53 g/mol
LogP2.14
Rot. Bonds8

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

2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one (PubChem CID 70575738) has the molecular formula C18H26O6S2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one.

Molecular Properties

Compound Name2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one
PubChem CID70575738
Molecular FormulaC18H26O6S2
Molecular Weight402.53 g/mol
Exact Mass402.12
IUPAC Name2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one
SMILESCCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C18H26O6S2/c1-4-10-18(11-13-26(3,22)23)17(19)15(9-12-25(2,20)21)14-7-5-6-8-16(14)24-18/h5-8,15H,4,9-13H2,1-3H3
InChIKeyUSPLGGFGBGDMLS-UHFFFAOYSA-N
XLogP2.14
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one?
The IUPAC name of 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one (CID 70575738) is 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one.
What is the SMILES notation for 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one?
The canonical SMILES for 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one is CCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one?
The InChIKey is USPLGGFGBGDMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S2/c1-4-10-18(11-13-26(3,22)23)17(19)15(9-12-25(2,20)21)14-7-5-6-8-16(14)24-18/h5-8,15H,4,9-13H2,1-3H3.
What are the key properties of 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one?
2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one has a molecular weight of 402.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-methylsulfonylethyl)-2-propyl-4H-chromen-3-one is sourced from PubChem (CID 70575738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).