5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid

C26H31F3O7S — CID 177111895

IUPAC5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(OC(F)(F)F)c(OC2(C(C)C)CCCC2)c1
InChIInChI=1S/C26H31F3O7S/c1-15(2)19-14-21(17(5)12-23(19)37(31,32)33)34-24(30)18-8-9-20(36-26(27,28)29)22(13-18)35-25(16(3)4)10-6-7-11-25/h8-9,12-16H,6-7,10-11H2,1-5H3,(H,31,32,33)
InChIKeyXIQBLXQPHFSFQT-UHFFFAOYSA-N
MW544.59 g/mol
LogP6.83
Rot. Bonds8

About 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid

5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid (PubChem CID 177111895) has the molecular formula C26H31F3O7S and a molecular weight of 544.59 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid
PubChem CID177111895
Molecular FormulaC26H31F3O7S
Molecular Weight544.59 g/mol
Exact Mass544.17
IUPAC Name5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(OC(F)(F)F)c(OC2(C(C)C)CCCC2)c1
InChIInChI=1S/C26H31F3O7S/c1-15(2)19-14-21(17(5)12-23(19)37(31,32)33)34-24(30)18-8-9-20(36-26(27,28)29)22(13-18)35-25(16(3)4)10-6-7-11-25/h8-9,12-16H,6-7,10-11H2,1-5H3,(H,31,32,33)
InChIKeyXIQBLXQPHFSFQT-UHFFFAOYSA-N
XLogP6.83
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(3-Cyclopentyloxy-4-methoxyphenyl)-2-methoxycarbonyl-3-(trifluoromethyl)benzenesulfonic acid
CID 54411315
Ethyl 3-methoxy-4-(2-methylpropyl)benzoate;ethyl 3-methoxy-4-(trifluoromethylsulfonyloxy)benzoate
CID 157423807
5-Methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate
CID 177111209
2-[3-(2-Cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111226
2-[3-(1-Phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111304
4-[3,5-Bis[(1-ethylcyclopentyl)oxy]-4-(trifluoromethoxy)benzoyl]oxy-2-methyl-3,6-di(propan-2-yl)benzenesulfonate
CID 177111316
2-[3-(2-Phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111467
2-[3-(2-Cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111562
4-[3,4-Bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177111639
5-Methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonate
CID 177111894
4-[3-(1-Propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxynaphthalene-1-sulfonate
CID 177111898
7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate
CID 177111921

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid (CID 177111895) is 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(OC(F)(F)F)c(OC2(C(C)C)CCCC2)c1.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid?
The InChIKey is XIQBLXQPHFSFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O7S/c1-15(2)19-14-21(17(5)12-23(19)37(31,32)33)34-24(30)18-8-9-20(36-26(27,28)29)22(13-18)35-25(16(3)4)10-6-7-11-25/h8-9,12-16H,6-7,10-11H2,1-5H3,(H,31,32,33).
What are the key properties of 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid?
5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid has a molecular weight of 544.59 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177111895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).