methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate

C22H25F3O5S — CID 87880744

IUPACmethyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate
SMILESCCC(CCc1ccc(C(=O)OC)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H25F3O5S/c1-5-17(8-6-16-7-10-19(14(2)12-16)21(26)29-4)18-9-11-20(15(3)13-18)30-31(27,28)22(23,24)25/h7,9-13,17H,5-6,8H2,1-4H3
InChIKeyDHOPMLJUCHGMPC-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.44
Rot. Bonds8

About methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate

methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate (PubChem CID 87880744) has the molecular formula C22H25F3O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate
PubChem CID87880744
Molecular FormulaC22H25F3O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Namemethyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate
SMILESCCC(CCc1ccc(C(=O)OC)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H25F3O5S/c1-5-17(8-6-16-7-10-19(14(2)12-16)21(26)29-4)18-9-11-20(15(3)13-18)30-31(27,28)22(23,24)25/h7,9-13,17H,5-6,8H2,1-4H3
InChIKeyDHOPMLJUCHGMPC-UHFFFAOYSA-N
XLogP5.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
6-[1-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]naphthalene-2-carboxylic acid
CID 69467144
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
(4S)-4-hydroxy-5-[2-methyl-4-[1-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 11692700
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237
methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate
CID 88925202
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092
[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 58598268
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 11227511

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate?
The IUPAC name of methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate (CID 87880744) is methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate is CCC(CCc1ccc(C(=O)OC)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate?
The InChIKey is DHOPMLJUCHGMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O5S/c1-5-17(8-6-16-7-10-19(14(2)12-16)21(26)29-4)18-9-11-20(15(3)13-18)30-31(27,28)22(23,24)25/h7,9-13,17H,5-6,8H2,1-4H3.
What are the key properties of methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate?
methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate has a molecular weight of 458.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]pentyl]benzoate is sourced from PubChem (CID 87880744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).