4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate

C13H17F6O7S2- — CID 58195738

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CCC(O)CC1
InChIInChI=1S/C13H17F6O7S2/c1-7(26-11(21)8-2-4-9(20)5-3-8)6-10(27(22,23)12(14,15)16)28(24,25)13(17,18)19/h7-9,20H,2-6H2,1H3/q-1
InChIKeyZEQHDQGFYJTILH-UHFFFAOYSA-N
MW463.39 g/mol
LogP2.22
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate (PubChem CID 58195738) has the molecular formula C13H17F6O7S2- and a molecular weight of 463.39 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate
PubChem CID58195738
Molecular FormulaC13H17F6O7S2-
Molecular Weight463.39 g/mol
Exact Mass463.03
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CCC(O)CC1
InChIInChI=1S/C13H17F6O7S2/c1-7(26-11(21)8-2-4-9(20)5-3-8)6-10(27(22,23)12(14,15)16)28(24,25)13(17,18)19/h7-9,20H,2-6H2,1H3/q-1
InChIKeyZEQHDQGFYJTILH-UHFFFAOYSA-N
XLogP2.22
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate (CID 58195738) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate is CC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CCC(O)CC1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate?
The InChIKey is ZEQHDQGFYJTILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6O7S2/c1-7(26-11(21)8-2-4-9(20)5-3-8)6-10(27(22,23)12(14,15)16)28(24,25)13(17,18)19/h7-9,20H,2-6H2,1H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 463.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 58195738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).