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

C26H29F9O9S — CID 129089172

IUPAC3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCC(O)(C1CCC(OC(=O)c2cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)cc(S(=O)(=O)O)c2)CC1)C(F)(F)F
InChIInChI=1S/C26H29F9O9S/c1-22(38,24(27,28)29)15-2-6-17(7-3-15)43-20(36)13-10-14(12-19(11-13)45(40,41)42)21(37)44-18-8-4-16(5-9-18)23(39,25(30,31)32)26(33,34)35/h10-12,15-18,38-39H,2-9H2,1H3,(H,40,41,42)
InChIKeyDEZLXHBFWZHTNC-UHFFFAOYSA-N
MW688.56 g/mol
LogP5.53
Rot. Bonds7

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

3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (PubChem CID 129089172) has the molecular formula C26H29F9O9S and a molecular weight of 688.56 g/mol. Its IUPAC name is 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
PubChem CID129089172
Molecular FormulaC26H29F9O9S
Molecular Weight688.56 g/mol
Exact Mass688.14
IUPAC Name3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCC(O)(C1CCC(OC(=O)c2cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)cc(S(=O)(=O)O)c2)CC1)C(F)(F)F
InChIInChI=1S/C26H29F9O9S/c1-22(38,24(27,28)29)15-2-6-17(7-3-15)43-20(36)13-10-14(12-19(11-13)45(40,41)42)21(37)44-18-8-4-16(5-9-18)23(39,25(30,31)32)26(33,34)35/h10-12,15-18,38-39H,2-9H2,1H3,(H,40,41,42)
InChIKeyDEZLXHBFWZHTNC-UHFFFAOYSA-N
XLogP5.53
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.56
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (CID 129089172) is 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is CC(O)(C1CCC(OC(=O)c2cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)cc(S(=O)(=O)O)c2)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The InChIKey is DEZLXHBFWZHTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F9O9S/c1-22(38,24(27,28)29)15-2-6-17(7-3-15)43-20(36)13-10-14(12-19(11-13)45(40,41)42)21(37)44-18-8-4-16(5-9-18)23(39,25(30,31)32)26(33,34)35/h10-12,15-18,38-39H,2-9H2,1H3,(H,40,41,42).
What are the key properties of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid has a molecular weight of 688.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 129089172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).