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

C19H28O6S2 — CID 57103474

IUPAC2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCC(C)CC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C19H28O6S2/c1-14(2)13-17-19(9-11-26(3,21)22,10-12-27(4,23)24)18(20)15-7-5-6-8-16(15)25-17/h5-8,14,17H,9-13H2,1-4H3
InChIKeyHLLBDROPODDZGA-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.53
Rot. Bonds8

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

2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (PubChem CID 57103474) has the molecular formula C19H28O6S2 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
PubChem CID57103474
Molecular FormulaC19H28O6S2
Molecular Weight416.56 g/mol
Exact Mass416.13
IUPAC Name2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCC(C)CC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C19H28O6S2/c1-14(2)13-17-19(9-11-26(3,21)22,10-12-27(4,23)24)18(20)15-7-5-6-8-16(15)25-17/h5-8,14,17H,9-13H2,1-4H3
InChIKeyHLLBDROPODDZGA-UHFFFAOYSA-N
XLogP2.53
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 57163075
2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 70575097
3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile
CID 23465752
2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465793
2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid
CID 68674193
2,2-difluoro-3-(2-methylpropyl)-3H-inden-1-one
CID 164827511
2-methyl-3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)propanenitrile
CID 23465642
3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile
CID 23465620
3-methyl-N-(2-methylsulfonylethyl)-1-phenylbutan-1-amine
CID 60714061
2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70577409
(2R,3'S)-3'-propan-2-ylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 15356461
anthracene-9,10-dione;methanesulfonyl chloride
CID 174964861

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The IUPAC name of 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (CID 57103474) is 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.
What is the SMILES notation for 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The canonical SMILES for 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is CC(C)CC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The InChIKey is HLLBDROPODDZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S2/c1-14(2)13-17-19(9-11-26(3,21)22,10-12-27(4,23)24)18(20)15-7-5-6-8-16(15)25-17/h5-8,14,17H,9-13H2,1-4H3.
What are the key properties of 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one has a molecular weight of 416.56 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is sourced from PubChem (CID 57103474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).