2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

C35H35F9O9S3 — CID 158365524

IUPAC2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCCc1ccc(-c2ccc(O)c(C)c2)cc1.CCCc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C)c2)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H17F3O3S.C16H18O.C2F6O5S2/c1-3-4-13-5-7-14(8-6-13)15-9-10-16(12(2)11-15)23-24(21,22)17(18,19)20;1-3-4-13-5-7-14(8-6-13)15-9-10-16(17)12(2)11-15;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-11H,3-4H2,1-2H3;5-11,17H,3-4H2,1-2H3;
InChIKeyGTZFOJOICKZDSU-UHFFFAOYSA-N
MW866.84 g/mol
LogP9.87
Rot. Bonds10

About 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 158365524) has the molecular formula C35H35F9O9S3 and a molecular weight of 866.84 g/mol. Its IUPAC name is 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID158365524
Molecular FormulaC35H35F9O9S3
Molecular Weight866.84 g/mol
Exact Mass866.13
IUPAC Name2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCCc1ccc(-c2ccc(O)c(C)c2)cc1.CCCc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C)c2)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H17F3O3S.C16H18O.C2F6O5S2/c1-3-4-13-5-7-14(8-6-13)15-9-10-16(12(2)11-15)23-24(21,22)17(18,19)20;1-3-4-13-5-7-14(8-6-13)15-9-10-16(17)12(2)11-15;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-11H,3-4H2,1-2H3;5-11,17H,3-4H2,1-2H3;
InChIKeyGTZFOJOICKZDSU-UHFFFAOYSA-N
XLogP9.87
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.84
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
[4-(4-butoxy-3-fluorophenyl)-2-methylphenyl] trifluoromethanesulfonate
CID 89362065
methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
CID 71192054
4-butyl-2-methylphenol;methyl dihydrogen phosphite
CID 174305201
[2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate
CID 18342342
[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 58598268
4-butyl-2-methylphenol
CID 10964856
4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 159486614
[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 159084933
4-(4-hydroxy-3-methylphenyl)benzoic acid
CID 15389812
methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate
CID 87880744
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 158365524) is 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is CCCc1ccc(-c2ccc(O)c(C)c2)cc1.CCCc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C)c2)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is GTZFOJOICKZDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O3S.C16H18O.C2F6O5S2/c1-3-4-13-5-7-14(8-6-13)15-9-10-16(12(2)11-15)23-24(21,22)17(18,19)20;1-3-4-13-5-7-14(8-6-13)15-9-10-16(17)12(2)11-15;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-11H,3-4H2,1-2H3;5-11,17H,3-4H2,1-2H3;.
What are the key properties of 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 866.84 g/mol, XLogP of 9.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 158365524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).