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

C17H24O6S2 — CID 57163075

IUPAC2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C17H24O6S2/c1-4-15-17(9-11-24(2,19)20,10-12-25(3,21)22)16(18)13-7-5-6-8-14(13)23-15/h5-8,15H,4,9-12H2,1-3H3
InChIKeyBDUKNKYGWUYCRF-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.90
Rot. Bonds7

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

2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (PubChem CID 57163075) has the molecular formula C17H24O6S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.

Molecular Properties

Compound Name2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
PubChem CID57163075
Molecular FormulaC17H24O6S2
Molecular Weight388.51 g/mol
Exact Mass388.10
IUPAC Name2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C17H24O6S2/c1-4-15-17(9-11-24(2,19)20,10-12-25(3,21)22)16(18)13-7-5-6-8-14(13)23-15/h5-8,15H,4,9-12H2,1-3H3
InChIKeyBDUKNKYGWUYCRF-UHFFFAOYSA-N
XLogP1.90
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 57103474
2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 70575097
2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid
CID 68674193
3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile
CID 23465752
6-bromo-2-ethyl-3,3-bis(hydroxymethyl)-2H-chromen-4-one
CID 90056309
(2S,3R)-2-ethyl-3-methyl-2H-1-benzofuran-3-ol
CID 15741866
2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70577409
(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one
CID 10987336
(1aS,7aR)-7a-phenyl-1aH-oxireno[2,3-b]chromen-7-one
CID 13430215
(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one
CID 125490718
2,4-diethyl-2H-chromene
CID 13045515
anthracene-9,10-dione;propane
CID 162068050

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The IUPAC name of 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (CID 57163075) is 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.
What is the SMILES notation for 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The canonical SMILES for 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is CCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The InChIKey is BDUKNKYGWUYCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S2/c1-4-15-17(9-11-24(2,19)20,10-12-25(3,21)22)16(18)13-7-5-6-8-14(13)23-15/h5-8,15H,4,9-12H2,1-3H3.
What are the key properties of 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one has a molecular weight of 388.51 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is sourced from PubChem (CID 57163075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).