butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate

C13H21F3O5S — CID 89114371

IUPACbutyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(COS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O5S/c1-2-3-8-20-12(17)11-6-4-10(5-7-11)9-21-22(18,19)13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyFWFSDOTUOYNIFP-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.00
Rot. Bonds7

About butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate

butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 89114371) has the molecular formula C13H21F3O5S and a molecular weight of 346.37 g/mol. Its IUPAC name is butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate
PubChem CID89114371
Molecular FormulaC13H21F3O5S
Molecular Weight346.37 g/mol
Exact Mass346.11
IUPAC Namebutyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(COS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O5S/c1-2-3-8-20-12(17)11-6-4-10(5-7-11)9-21-22(18,19)13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyFWFSDOTUOYNIFP-UHFFFAOYSA-N
XLogP3.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
CID 89114370
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
4-formyloxybutyl 4-butylcyclohexane-1-carboxylate
CID 90194300
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604

Frequently Asked Questions

What is the IUPAC name of butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate (CID 89114371) is butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(COS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is FWFSDOTUOYNIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O5S/c1-2-3-8-20-12(17)11-6-4-10(5-7-11)9-21-22(18,19)13(14,15)16/h10-11H,2-9H2,1H3.
What are the key properties of butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate?
butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 346.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89114371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).