5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate

C26H30F3O6S- — CID 177111209

IUPAC5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(F)(F)F)c(OC2(C(C)C)CCCC2)c1
InChIInChI=1S/C26H31F3O6S/c1-15(2)19-14-21(17(5)12-23(19)36(31,32)33)34-24(30)18-8-9-20(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)/p-1
InChIKeySFAFWJLRYJIRPG-UHFFFAOYSA-M
MW527.58 g/mol
LogP6.61
Rot. Bonds7

About 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate

5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate (PubChem CID 177111209) has the molecular formula C26H30F3O6S- and a molecular weight of 527.58 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate
PubChem CID177111209
Molecular FormulaC26H30F3O6S-
Molecular Weight527.58 g/mol
Exact Mass527.17
IUPAC Name5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(F)(F)F)c(OC2(C(C)C)CCCC2)c1
InChIInChI=1S/C26H31F3O6S/c1-15(2)19-14-21(17(5)12-23(19)36(31,32)33)34-24(30)18-8-9-20(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)/p-1
InChIKeySFAFWJLRYJIRPG-UHFFFAOYSA-M
XLogP6.61
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.61
H-Bond Donors ≤ 50
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

[2-Methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688726
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
[3,5-Bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate
CID 142022589
[5-[2-(3-Methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate
CID 147159855
3-(1-Cyclopentylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 170686347
3-(1-Phenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
CID 170686642
3-(1-Cyclohexylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
CID 170686644
4-Benzoyloxy-2,3,5-trifluoro-6-prop-1-en-2-ylbenzenesulfonic acid
CID 174331786
3-Fluoro-6-(2-propan-2-ylphenoxy)carbonylbenzene-1,2-disulfonic acid
CID 174709135
2,3-Difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 176605049
5-Methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate
CID 176879396

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate (CID 177111209) is 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(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-(trifluoromethyl)benzoyl]oxybenzenesulfonate?
The InChIKey is SFAFWJLRYJIRPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31F3O6S/c1-15(2)19-14-21(17(5)12-23(19)36(31,32)33)34-24(30)18-8-9-20(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)/p-1.
What are the key properties of 5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate?
5-methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate has a molecular weight of 527.58 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 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-(trifluoromethyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 177111209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).