6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione

C17H15F3O6S — CID 139596289

IUPAC6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione
SMILESCS(=O)(=O)c1ccc2c(=O)c3c(oc2c1COCC(F)(F)F)CCCC3=O
InChIInChI=1S/C17H15F3O6S/c1-27(23,24)13-6-5-9-15(22)14-11(21)3-2-4-12(14)26-16(9)10(13)7-25-8-17(18,19)20/h5-6H,2-4,7-8H2,1H3
InChIKeyNQZHWASVWWOLCP-UHFFFAOYSA-N
MW404.36 g/mol
LogP2.79
Rot. Bonds4

About 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione

6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione (PubChem CID 139596289) has the molecular formula C17H15F3O6S and a molecular weight of 404.36 g/mol. Its IUPAC name is 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione.

Molecular Properties

Compound Name6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione
PubChem CID139596289
Molecular FormulaC17H15F3O6S
Molecular Weight404.36 g/mol
Exact Mass404.05
IUPAC Name6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione
SMILESCS(=O)(=O)c1ccc2c(=O)c3c(oc2c1COCC(F)(F)F)CCCC3=O
InChIInChI=1S/C17H15F3O6S/c1-27(23,24)13-6-5-9-15(22)14-11(21)3-2-4-12(14)26-16(9)10(13)7-25-8-17(18,19)20/h5-6H,2-4,7-8H2,1H3
InChIKeyNQZHWASVWWOLCP-UHFFFAOYSA-N
XLogP2.79
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione?
The IUPAC name of 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione (CID 139596289) is 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione.
What is the SMILES notation for 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione?
The canonical SMILES for 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione is CS(=O)(=O)c1ccc2c(=O)c3c(oc2c1COCC(F)(F)F)CCCC3=O.
What is the InChIKey of 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione?
The InChIKey is NQZHWASVWWOLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O6S/c1-27(23,24)13-6-5-9-15(22)14-11(21)3-2-4-12(14)26-16(9)10(13)7-25-8-17(18,19)20/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione?
6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione has a molecular weight of 404.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione is sourced from PubChem (CID 139596289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).