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

C30H37F9O9S — CID 129089165

IUPAC3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCC1CC(C(C)(O)C(F)(F)F)CC(C)C1OC(=O)c1cc(C(=O)OC2C(C)CC(C(O)(C(F)(F)F)C(F)(F)F)CC2C)cc(S(=O)(=O)O)c1
InChIInChI=1S/C30H37F9O9S/c1-13-6-19(26(5,42)28(31,32)33)7-14(2)22(13)47-24(40)17-10-18(12-21(11-17)49(44,45)46)25(41)48-23-15(3)8-20(9-16(23)4)27(43,29(34,35)36)30(37,38)39/h10-16,19-20,22-23,42-43H,6-9H2,1-5H3,(H,44,45,46)
InChIKeyQDZAUKIOSSNQQQ-UHFFFAOYSA-N
MW744.67 g/mol
LogP6.52
Rot. Bonds7

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

3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid (PubChem CID 129089165) has the molecular formula C30H37F9O9S and a molecular weight of 744.67 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid
PubChem CID129089165
Molecular FormulaC30H37F9O9S
Molecular Weight744.67 g/mol
Exact Mass744.20
IUPAC Name3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCC1CC(C(C)(O)C(F)(F)F)CC(C)C1OC(=O)c1cc(C(=O)OC2C(C)CC(C(O)(C(F)(F)F)C(F)(F)F)CC2C)cc(S(=O)(=O)O)c1
InChIInChI=1S/C30H37F9O9S/c1-13-6-19(26(5,42)28(31,32)33)7-14(2)22(13)47-24(40)17-10-18(12-21(11-17)49(44,45)46)25(41)48-23-15(3)8-20(9-16(23)4)27(43,29(34,35)36)30(37,38)39/h10-16,19-20,22-23,42-43H,6-9H2,1-5H3,(H,44,45,46)
InChIKeyQDZAUKIOSSNQQQ-UHFFFAOYSA-N
XLogP6.52
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.67
LogP ≤ 56.52
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-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid (CID 129089165) is 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid is CC1CC(C(C)(O)C(F)(F)F)CC(C)C1OC(=O)c1cc(C(=O)OC2C(C)CC(C(O)(C(F)(F)F)C(F)(F)F)CC2C)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid?
The InChIKey is QDZAUKIOSSNQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F9O9S/c1-13-6-19(26(5,42)28(31,32)33)7-14(2)22(13)47-24(40)17-10-18(12-21(11-17)49(44,45)46)25(41)48-23-15(3)8-20(9-16(23)4)27(43,29(34,35)36)30(37,38)39/h10-16,19-20,22-23,42-43H,6-9H2,1-5H3,(H,44,45,46).
What are the key properties of 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid?
3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid has a molecular weight of 744.67 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 129089165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).