2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one

C19H28O6S2 — CID 70575121

IUPAC2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one
SMILESCCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H28O6S2/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18/h6-9H,5,10-14H2,1-4H3
InChIKeyNIZSXSBCWYHXMT-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.31
Rot. Bonds8

About 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one

2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one (PubChem CID 70575121) has the molecular formula C19H28O6S2 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one.

Molecular Properties

Compound Name2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one
PubChem CID70575121
Molecular FormulaC19H28O6S2
Molecular Weight416.56 g/mol
Exact Mass416.13
IUPAC Name2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one
SMILESCCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H28O6S2/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18/h6-9H,5,10-14H2,1-4H3
InChIKeyNIZSXSBCWYHXMT-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one
CID 67424071
CID 135026738
CID 135026738
2-(ethyl-methyl-oxo-lambda6-sulfanylidene)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone
CID 176483513
2-(ethyl-methyl-oxo-lambda6-sulfanylidene)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone
CID 176483515
2-(ethyl-methyl-oxo-lambda6-sulfanylidene)-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
CID 176483516
(2,2-dimethyl-3-oxo-4H-chromen-6-yl) methanesulfonate
CID 21257006
3-[3-Benzyl-1,5-bis(methylsulfonyl)pentan-3-yl]-2,3-dihydrochromen-4-one
CID 53639737
3-[1-Methylsulfonyl-3-(2-methylsulfonylethyl)-4-phenylpentan-3-yl]-2,3-dihydrochromen-4-one
CID 54188465
3,3-bis(2-methylsulfonylethyl)-2-propyl-2H-chromen-4-one
CID 56977238
2-benzyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 56982670
2-Methyl-3,3-bis(2-methylsulfonylethyl)-2-propylchromen-4-one
CID 57024946
2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 57103474

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one?
The IUPAC name of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one (CID 70575121) is 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one.
What is the SMILES notation for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one?
The canonical SMILES for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one is CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one?
The InChIKey is NIZSXSBCWYHXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S2/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18/h6-9H,5,10-14H2,1-4H3.
What are the key properties of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one?
2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one has a molecular weight of 416.56 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one is sourced from PubChem (CID 70575121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).