(2-cyclopropylphenyl)methyl trifluoromethanesulfonate

C11H11F3O3S — CID 102621470

IUPAC(2-cyclopropylphenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1ccccc1C1CC1)C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)18(15,16)17-7-9-3-1-2-4-10(9)8-5-6-8/h1-4,8H,5-7H2
InChIKeyLRIPVUGRIPKTAK-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.93
Rot. Bonds4

About (2-cyclopropylphenyl)methyl trifluoromethanesulfonate

(2-cyclopropylphenyl)methyl trifluoromethanesulfonate (PubChem CID 102621470) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is (2-cyclopropylphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyclopropylphenyl)methyl trifluoromethanesulfonate
PubChem CID102621470
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name(2-cyclopropylphenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1ccccc1C1CC1)C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)18(15,16)17-7-9-3-1-2-4-10(9)8-5-6-8/h1-4,8H,5-7H2
InChIKeyLRIPVUGRIPKTAK-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.93
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

[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate
CID 102621545
O-[(2-cyclopropylphenyl)methyl]hydroxylamine
CID 130051867
(2,3-dichlorophenyl)methyl trifluoromethanesulfonate
CID 102621306
4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
CID 134306947
O-[(2-cyclobutylphenyl)methyl]hydroxylamine
CID 117277584
O-[(2-cyclohexylphenyl)methyl]hydroxylamine
CID 117294074
[2-[5-(4-chloro-2-fluorophenyl)cyclononyl]phenyl]methyl methanesulfonate
CID 156796915
azane;(4-phenylphenyl)methyl trifluoromethanesulfonate
CID 175496971
tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
CID 161345666
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
2-[(2-cyclopropylphenyl)methylamino]acetic acid
CID 79979274

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropylphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (2-cyclopropylphenyl)methyl trifluoromethanesulfonate (CID 102621470) is (2-cyclopropylphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (2-cyclopropylphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (2-cyclopropylphenyl)methyl trifluoromethanesulfonate is O=S(=O)(OCc1ccccc1C1CC1)C(F)(F)F.
What is the InChIKey of (2-cyclopropylphenyl)methyl trifluoromethanesulfonate?
The InChIKey is LRIPVUGRIPKTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c12-11(13,14)18(15,16)17-7-9-3-1-2-4-10(9)8-5-6-8/h1-4,8H,5-7H2.
What are the key properties of (2-cyclopropylphenyl)methyl trifluoromethanesulfonate?
(2-cyclopropylphenyl)methyl trifluoromethanesulfonate has a molecular weight of 280.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropylphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).