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

C19H28O6S2 — CID 70577409

IUPAC2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCCCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H28O6S2/c1-4-5-11-19(12-14-27(3,23)24)18(20)16(10-13-26(2,21)22)15-8-6-7-9-17(15)25-19/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyHXOIPYSXJPECST-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.53
Rot. Bonds9

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

2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (PubChem CID 70577409) has the molecular formula C19H28O6S2 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
PubChem CID70577409
Molecular FormulaC19H28O6S2
Molecular Weight416.56 g/mol
Exact Mass416.13
IUPAC Name2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCCCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H28O6S2/c1-4-5-11-19(12-14-27(3,23)24)18(20)16(10-13-26(2,21)22)15-8-6-7-9-17(15)25-19/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyHXOIPYSXJPECST-UHFFFAOYSA-N
XLogP2.53
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The IUPAC name of 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (CID 70577409) is 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.
What is the SMILES notation for 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The canonical SMILES for 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is CCCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The InChIKey is HXOIPYSXJPECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S2/c1-4-5-11-19(12-14-27(3,23)24)18(20)16(10-13-26(2,21)22)15-8-6-7-9-17(15)25-19/h6-9,16H,4-5,10-14H2,1-3H3.
What are the key properties of 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one has a molecular weight of 416.56 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is sourced from PubChem (CID 70577409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).