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

C18H26O6S2 — CID 56977238

IUPAC3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one
SMILESCCCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C18H26O6S2/c1-4-7-16-18(10-12-25(2,20)21,11-13-26(3,22)23)17(19)14-8-5-6-9-15(14)24-16/h5-6,8-9,16H,4,7,10-13H2,1-3H3
InChIKeyLTZOGCTVFROGIL-UHFFFAOYSA-N
MW402.53 g/mol
LogP2.29
Rot. Bonds8

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

3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one (PubChem CID 56977238) has the molecular formula C18H26O6S2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one.

Molecular Properties

Compound Name3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one
PubChem CID56977238
Molecular FormulaC18H26O6S2
Molecular Weight402.53 g/mol
Exact Mass402.12
IUPAC Name3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one
SMILESCCCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C18H26O6S2/c1-4-7-16-18(10-12-25(2,20)21,11-13-26(3,22)23)17(19)14-8-5-6-9-15(14)24-16/h5-6,8-9,16H,4,7,10-13H2,1-3H3
InChIKeyLTZOGCTVFROGIL-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one?
The IUPAC name of 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one (CID 56977238) is 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one.
What is the SMILES notation for 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one?
The canonical SMILES for 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one is CCCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one?
The InChIKey is LTZOGCTVFROGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S2/c1-4-7-16-18(10-12-25(2,20)21,11-13-26(3,22)23)17(19)14-8-5-6-9-15(14)24-16/h5-6,8-9,16H,4,7,10-13H2,1-3H3.
What are the key properties of 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one?
3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one has a molecular weight of 402.53 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one is sourced from PubChem (CID 56977238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).