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

C17H24O6S2 — CID 70574975

IUPAC2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C17H24O6S2/c1-4-17(10-12-25(3,21)22)16(18)14(9-11-24(2,19)20)13-7-5-6-8-15(13)23-17/h5-8,14H,4,9-12H2,1-3H3
InChIKeyQTQMSPVMQKJGTC-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.75
Rot. Bonds7

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

2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (PubChem CID 70574975) has the molecular formula C17H24O6S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
PubChem CID70574975
Molecular FormulaC17H24O6S2
Molecular Weight388.51 g/mol
Exact Mass388.10
IUPAC Name2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C17H24O6S2/c1-4-17(10-12-25(3,21)22)16(18)14(9-11-24(2,19)20)13-7-5-6-8-15(13)23-17/h5-8,14H,4,9-12H2,1-3H3
InChIKeyQTQMSPVMQKJGTC-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The IUPAC name of 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (CID 70574975) is 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.
What is the SMILES notation for 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The canonical SMILES for 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The InChIKey is QTQMSPVMQKJGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S2/c1-4-17(10-12-25(3,21)22)16(18)14(9-11-24(2,19)20)13-7-5-6-8-15(13)23-17/h5-8,14H,4,9-12H2,1-3H3.
What are the key properties of 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one has a molecular weight of 388.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is sourced from PubChem (CID 70574975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).