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

C21H23ClO6S2 — CID 70575097

IUPAC2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCS(=O)(=O)CCC1(CCS(C)(=O)=O)C(=O)c2ccccc2OC1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClO6S2/c1-29(24,25)13-11-21(12-14-30(2,26)27)19(23)17-5-3-4-6-18(17)28-20(21)15-7-9-16(22)10-8-15/h3-10,20H,11-14H2,1-2H3
InChIKeyHEJIQAHRGZPSJH-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.51
Rot. Bonds7

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

2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (PubChem CID 70575097) has the molecular formula C21H23ClO6S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
PubChem CID70575097
Molecular FormulaC21H23ClO6S2
Molecular Weight471.00 g/mol
Exact Mass470.06
IUPAC Name2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCS(=O)(=O)CCC1(CCS(C)(=O)=O)C(=O)c2ccccc2OC1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClO6S2/c1-29(24,25)13-11-21(12-14-30(2,26)27)19(23)17-5-3-4-6-18(17)28-20(21)15-7-9-16(22)10-8-15/h3-10,20H,11-14H2,1-2H3
InChIKeyHEJIQAHRGZPSJH-UHFFFAOYSA-N
XLogP3.51
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (CID 70575097) is 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is CS(=O)(=O)CCC1(CCS(C)(=O)=O)C(=O)c2ccccc2OC1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The InChIKey is HEJIQAHRGZPSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO6S2/c1-29(24,25)13-11-21(12-14-30(2,26)27)19(23)17-5-3-4-6-18(17)28-20(21)15-7-9-16(22)10-8-15/h3-10,20H,11-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one has a molecular weight of 471.00 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is sourced from PubChem (CID 70575097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).