3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid

C26H25F13O9S — CID 129089174

IUPAC3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCC(O)(C1CC(F)C(OC(=O)c2cc(C(=O)OC3C(F)CC(C(O)(C(F)(F)F)C(F)(F)F)CC3F)cc(S(=O)(=O)O)c2)C(F)C1)C(F)(F)F
InChIInChI=1S/C26H25F13O9S/c1-22(42,24(31,32)33)11-5-14(27)18(15(28)6-11)47-20(40)9-2-10(4-13(3-9)49(44,45)46)21(41)48-19-16(29)7-12(8-17(19)30)23(43,25(34,35)36)26(37,38)39/h2-4,11-12,14-19,42-43H,5-8H2,1H3,(H,44,45,46)
InChIKeyJFVZJNADVWDENR-UHFFFAOYSA-N
MW760.52 g/mol
LogP5.33
Rot. Bonds7

About 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid

3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (PubChem CID 129089174) has the molecular formula C26H25F13O9S and a molecular weight of 760.52 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
PubChem CID129089174
Molecular FormulaC26H25F13O9S
Molecular Weight760.52 g/mol
Exact Mass760.10
IUPAC Name3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCC(O)(C1CC(F)C(OC(=O)c2cc(C(=O)OC3C(F)CC(C(O)(C(F)(F)F)C(F)(F)F)CC3F)cc(S(=O)(=O)O)c2)C(F)C1)C(F)(F)F
InChIInChI=1S/C26H25F13O9S/c1-22(42,24(31,32)33)11-5-14(27)18(15(28)6-11)47-20(40)9-2-10(4-13(3-9)49(44,45)46)21(41)48-19-16(29)7-12(8-17(19)30)23(43,25(34,35)36)26(37,38)39/h2-4,11-12,14-19,42-43H,5-8H2,1H3,(H,44,45,46)
InChIKeyJFVZJNADVWDENR-UHFFFAOYSA-N
XLogP5.33
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.52
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (CID 129089174) is 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is CC(O)(C1CC(F)C(OC(=O)c2cc(C(=O)OC3C(F)CC(C(O)(C(F)(F)F)C(F)(F)F)CC3F)cc(S(=O)(=O)O)c2)C(F)C1)C(F)(F)F.
What is the InChIKey of 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The InChIKey is JFVZJNADVWDENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F13O9S/c1-22(42,24(31,32)33)11-5-14(27)18(15(28)6-11)47-20(40)9-2-10(4-13(3-9)49(44,45)46)21(41)48-19-16(29)7-12(8-17(19)30)23(43,25(34,35)36)26(37,38)39/h2-4,11-12,14-19,42-43H,5-8H2,1H3,(H,44,45,46).
What are the key properties of 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid has a molecular weight of 760.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 129089174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).