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

C16H22O6S2 — CID 70575527

IUPAC2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C16H22O6S2/c1-16(9-11-24(3,20)21)15(17)13(8-10-23(2,18)19)12-6-4-5-7-14(12)22-16/h4-7,13H,8-11H2,1-3H3
InChIKeyUTMKOLPPJDRWAU-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.36
Rot. Bonds6

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

2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (PubChem CID 70575527) has the molecular formula C16H22O6S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
PubChem CID70575527
Molecular FormulaC16H22O6S2
Molecular Weight374.48 g/mol
Exact Mass374.09
IUPAC Name2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C16H22O6S2/c1-16(9-11-24(3,20)21)15(17)13(8-10-23(2,18)19)12-6-4-5-7-14(12)22-16/h4-7,13H,8-11H2,1-3H3
InChIKeyUTMKOLPPJDRWAU-UHFFFAOYSA-N
XLogP1.36
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The IUPAC name of 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (CID 70575527) is 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.
What is the SMILES notation for 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The canonical SMILES for 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is CC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The InChIKey is UTMKOLPPJDRWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S2/c1-16(9-11-24(3,20)21)15(17)13(8-10-23(2,18)19)12-6-4-5-7-14(12)22-16/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one has a molecular weight of 374.48 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is sourced from PubChem (CID 70575527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).