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

C19H24F3O7S- — CID 177111226

IUPAC2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C19H25F3O7S/c1-18(2,14-6-4-3-5-7-14)28-16-12-13(8-9-15(16)29-19(20,21)22)17(23)27-10-11-30(24,25)26/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,24,25,26)/p-1
InChIKeyDSHUKDCIFFUBNI-UHFFFAOYSA-M
MW453.46 g/mol
LogP4.02
Rot. Bonds8

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

2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111226) has the molecular formula C19H24F3O7S- and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111226
Molecular FormulaC19H24F3O7S-
Molecular Weight453.46 g/mol
Exact Mass453.12
IUPAC Name2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C19H25F3O7S/c1-18(2,14-6-4-3-5-7-14)28-16-12-13(8-9-15(16)29-19(20,21)22)17(23)27-10-11-30(24,25)26/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,24,25,26)/p-1
InChIKeyDSHUKDCIFFUBNI-UHFFFAOYSA-M
XLogP4.02
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111226) is 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is DSHUKDCIFFUBNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25F3O7S/c1-18(2,14-6-4-3-5-7-14)28-16-12-13(8-9-15(16)29-19(20,21)22)17(23)27-10-11-30(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-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 453.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclohexylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).