[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate

C17H28F6O3S — CID 20829673

IUPAC[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OC(C)(C1CCC(C(C)(C)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C17H28F6O3S/c1-6-11(2)27(24,25)26-15(5,17(21,22)23)13-9-7-12(8-10-13)14(3,4)16(18,19)20/h11-13H,6-10H2,1-5H3
InChIKeyVQIAEULNSGSPFQ-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.85
Rot. Bonds6

About [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate

[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate (PubChem CID 20829673) has the molecular formula C17H28F6O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate
PubChem CID20829673
Molecular FormulaC17H28F6O3S
Molecular Weight426.46 g/mol
Exact Mass426.17
IUPAC Name[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OC(C)(C1CCC(C(C)(C)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C17H28F6O3S/c1-6-11(2)27(24,25)26-15(5,17(21,22)23)13-9-7-12(8-10-13)14(3,4)16(18,19)20/h11-13H,6-10H2,1-5H3
InChIKeyVQIAEULNSGSPFQ-UHFFFAOYSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate?
The IUPAC name of [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate (CID 20829673) is [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate.
What is the SMILES notation for [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate?
The canonical SMILES for [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate is CCC(C)S(=O)(=O)OC(C)(C1CCC(C(C)(C)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate?
The InChIKey is VQIAEULNSGSPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F6O3S/c1-6-11(2)27(24,25)26-15(5,17(21,22)23)13-9-7-12(8-10-13)14(3,4)16(18,19)20/h11-13H,6-10H2,1-5H3.
What are the key properties of [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate?
[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate has a molecular weight of 426.46 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate is sourced from PubChem (CID 20829673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).