5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol

C19H20F3NO6S2 — CID 118434339

IUPAC5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2O)C1
InChIInChI=1S/C19H20F3NO6S2/c1-18(31(27,28)13-5-3-4-12(8-13)19(20,21)22)6-7-29-16(10-18)17-15(24)9-14(11-23-17)30(2,25)26/h3-5,8-9,11,16,24H,6-7,10H2,1-2H3
InChIKeyBUMASFHXQOIEIB-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.29
Rot. Bonds4

About 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol

5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol (PubChem CID 118434339) has the molecular formula C19H20F3NO6S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol
PubChem CID118434339
Molecular FormulaC19H20F3NO6S2
Molecular Weight479.50 g/mol
Exact Mass479.07
IUPAC Name5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2O)C1
InChIInChI=1S/C19H20F3NO6S2/c1-18(31(27,28)13-5-3-4-12(8-13)19(20,21)22)6-7-29-16(10-18)17-15(24)9-14(11-23-17)30(2,25)26/h3-5,8-9,11,16,24H,6-7,10H2,1-2H3
InChIKeyBUMASFHXQOIEIB-UHFFFAOYSA-N
XLogP3.29
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol?
The IUPAC name of 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol (CID 118434339) is 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol.
What is the SMILES notation for 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol?
The canonical SMILES for 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2O)C1.
What is the InChIKey of 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol?
The InChIKey is BUMASFHXQOIEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO6S2/c1-18(31(27,28)13-5-3-4-12(8-13)19(20,21)22)6-7-29-16(10-18)17-15(24)9-14(11-23-17)30(2,25)26/h3-5,8-9,11,16,24H,6-7,10H2,1-2H3.
What are the key properties of 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol?
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol has a molecular weight of 479.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridin-3-ol is sourced from PubChem (CID 118434339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).