2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

C19H24F3O6S- — CID 177111240

IUPAC2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C1CCCCC1
InChIInChI=1S/C19H25F3O6S/c1-18(2,14-6-4-3-5-7-14)28-16-12-13(8-9-15(16)19(20,21)22)17(23)27-10-11-29(24,25)26/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,24,25,26)/p-1
InChIKeyGBTXDMFWHFGVMH-UHFFFAOYSA-M
MW437.46 g/mol
LogP4.15
Rot. Bonds7

About 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177111240) has the molecular formula C19H24F3O6S- and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
PubChem CID177111240
Molecular FormulaC19H24F3O6S-
Molecular Weight437.46 g/mol
Exact Mass437.13
IUPAC Name2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C1CCCCC1
InChIInChI=1S/C19H25F3O6S/c1-18(2,14-6-4-3-5-7-14)28-16-12-13(8-9-15(16)19(20,21)22)17(23)27-10-11-29(24,25)26/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,24,25,26)/p-1
InChIKeyGBTXDMFWHFGVMH-UHFFFAOYSA-M
XLogP4.15
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4-(1,1-dimethyl-2-((3-phenoxyphenyl)methoxy)ethyl)-, 2,2,2-trifluoroethylester
CID 3067208
Ethyl 3-[(benzylsulfonyl)oxy]benzoate
CID 1772458
Methyl 2-[(2,5-dimethylphenoxy)methyl]benzoate
CID 82975368
ethyl 4-(2,2-dioxo-3H-1,2lambda6-benzoxathiepin-9-yl)benzoate
CID 168278241
ethyl 4-(2,2-dioxo-3H-1,2lambda6-benzoxathiepin-8-yl)benzoate
CID 168289459
Ethyl 2-(4-acetyl-2-methoxyphenyl)-2,2-difluoroacetate
CID 153528865
Ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate
CID 135031932
Ethyl 2-(4-acetyl-2-phenylmethoxyphenyl)-2,2-difluoroacetate
CID 138977418
Methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate
CID 154715306
Methyl 3-methoxy-4-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzoate
CID 154717095
Methyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3-methoxybenzoate
CID 162398706
(5-Methyl-2-propan-2-ylphenyl) 2-fluorobenzoate
CID 835264

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177111240) is 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is CC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The InChIKey is GBTXDMFWHFGVMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25F3O6S/c1-18(2,14-6-4-3-5-7-14)28-16-12-13(8-9-15(16)19(20,21)22)17(23)27-10-11-29(24,25)26/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 437.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).