(2-methyl-4-pentylphenyl) trifluoromethanesulfonate

C13H17F3O3S — CID 91185525

IUPAC(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
SMILESCCCCCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H17F3O3S/c1-3-4-5-6-11-7-8-12(10(2)9-11)19-20(17,18)13(14,15)16/h7-9H,3-6H2,1-2H3
InChIKeyRNYWIUJCRIUTPY-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.96
Rot. Bonds6

About (2-methyl-4-pentylphenyl) trifluoromethanesulfonate

(2-methyl-4-pentylphenyl) trifluoromethanesulfonate (PubChem CID 91185525) has the molecular formula C13H17F3O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is (2-methyl-4-pentylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
PubChem CID91185525
Molecular FormulaC13H17F3O3S
Molecular Weight310.34 g/mol
Exact Mass310.09
IUPAC Name(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
SMILESCCCCCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H17F3O3S/c1-3-4-5-6-11-7-8-12(10(2)9-11)19-20(17,18)13(14,15)16/h7-9H,3-6H2,1-2H3
InChIKeyRNYWIUJCRIUTPY-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 159084933
2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158365524
[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate
CID 89362065
4-hexadecyl-2-methylbenzoic acid
CID 57019926
[6-(2,6-difluoro-4-pentylphenyl)-1,8-difluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 139849944
5-dodecyl-2-sulfooxybenzoic acid
CID 19779159
methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate
CID 87880744
1,2-dimethyl-4-octylbenzene
CID 14044616
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
2-methyl-4-octadecylphenol
CID 3022311
5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
CID 142267675

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-pentylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-4-pentylphenyl) trifluoromethanesulfonate (CID 91185525) is (2-methyl-4-pentylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-4-pentylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-4-pentylphenyl) trifluoromethanesulfonate is CCCCCc1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of (2-methyl-4-pentylphenyl) trifluoromethanesulfonate?
The InChIKey is RNYWIUJCRIUTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3S/c1-3-4-5-6-11-7-8-12(10(2)9-11)19-20(17,18)13(14,15)16/h7-9H,3-6H2,1-2H3.
What are the key properties of (2-methyl-4-pentylphenyl) trifluoromethanesulfonate?
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate has a molecular weight of 310.34 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-pentylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 91185525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).