[4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate

C12H21F3O3S — CID 102621304

IUPAC[4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate
SMILESCCC(C)(C)C1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3O3S/c1-4-11(2,3)9-5-7-10(8-6-9)18-19(16,17)12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyPZKFDQPYWOTCOH-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.85
Rot. Bonds4

About [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate

[4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate (PubChem CID 102621304) has the molecular formula C12H21F3O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate
PubChem CID102621304
Molecular FormulaC12H21F3O3S
Molecular Weight302.36 g/mol
Exact Mass302.12
IUPAC Name[4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate
SMILESCCC(C)(C)C1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3O3S/c1-4-11(2,3)9-5-7-10(8-6-9)18-19(16,17)12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyPZKFDQPYWOTCOH-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate
CID 126611132
4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 13150786
oxan-4-yl trifluoromethanesulfonate
CID 22736208
1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane
CID 22737671
[4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate
CID 155672217
1-tert-butyl-4-(2-methylbutan-2-yl)cyclohexane
CID 57162506
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
CID 83046839
[5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141183710
N-methyl-4-(2-methylbutan-2-yl)cyclohexane-1-sulfonamide
CID 165445594
N-[4-(2-methylbutan-2-yl)cyclohexyl]ethanesulfonamide
CID 22772497
1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane
CID 66790356
2-hydroxy-1-[4-(2-methylbutan-2-yl)cyclohexyl]ethanone
CID 140868985

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate (CID 102621304) is [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate is CCC(C)(C)C1CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate?
The InChIKey is PZKFDQPYWOTCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O3S/c1-4-11(2,3)9-5-7-10(8-6-9)18-19(16,17)12(13,14)15/h9-10H,4-8H2,1-3H3.
What are the key properties of [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate?
[4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate has a molecular weight of 302.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)cyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 102621304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).