5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol

C20H22F3NO6S2 — CID 138711996

IUPAC5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol
SMILESC#C/C=C(\C=C(/C)C(F)(F)F)S(=O)(=O)C1(C)CCOC(c2ncc(S(C)(=O)=O)cc2O)C1
InChIInChI=1S/C20H22F3NO6S2/c1-5-6-14(9-13(2)20(21,22)23)32(28,29)19(3)7-8-30-17(11-19)18-16(25)10-15(12-24-18)31(4,26)27/h1,6,9-10,12,17,25H,7-8,11H2,2-4H3/b13-9+,14-6+
InChIKeyZSKYYTUMNBNYNC-WSPXSRFVSA-N
MW493.53 g/mol
LogP3.24
Rot. Bonds5

About 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol

5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol (PubChem CID 138711996) has the molecular formula C20H22F3NO6S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol
PubChem CID138711996
Molecular FormulaC20H22F3NO6S2
Molecular Weight493.53 g/mol
Exact Mass493.08
IUPAC Name5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol
SMILESC#C/C=C(\C=C(/C)C(F)(F)F)S(=O)(=O)C1(C)CCOC(c2ncc(S(C)(=O)=O)cc2O)C1
InChIInChI=1S/C20H22F3NO6S2/c1-5-6-14(9-13(2)20(21,22)23)32(28,29)19(3)7-8-30-17(11-19)18-16(25)10-15(12-24-18)31(4,26)27/h1,6,9-10,12,17,25H,7-8,11H2,2-4H3/b13-9+,14-6+
InChIKeyZSKYYTUMNBNYNC-WSPXSRFVSA-N
XLogP3.24
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol?
The IUPAC name of 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol (CID 138711996) is 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol.
What is the SMILES notation for 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol?
The canonical SMILES for 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol is C#C/C=C(\C=C(/C)C(F)(F)F)S(=O)(=O)C1(C)CCOC(c2ncc(S(C)(=O)=O)cc2O)C1.
What is the InChIKey of 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol?
The InChIKey is ZSKYYTUMNBNYNC-WSPXSRFVSA-N. The full InChI is InChI=1S/C20H22F3NO6S2/c1-5-6-14(9-13(2)20(21,22)23)32(28,29)19(3)7-8-30-17(11-19)18-16(25)10-15(12-24-18)31(4,26)27/h1,6,9-10,12,17,25H,7-8,11H2,2-4H3/b13-9+,14-6+.
What are the key properties of 5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol?
5-methylsulfonyl-2-[4-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol has a molecular weight of 493.53 g/mol, XLogP of 3.24, 5 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-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-1-yn-4-yl]sulfonyloxan-2-yl]pyridin-3-ol is sourced from PubChem (CID 138711996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).