2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

C23H28F3O6S- — CID 177111689

IUPAC2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29F3O6S/c1-21(2,22-11-14-7-15(12-22)9-16(8-14)13-22)32-19-10-17(3-4-18(19)23(24,25)26)20(27)31-5-6-33(28,29)30/h3-4,10,14-16H,5-9,11-13H2,1-2H3,(H,28,29,30)/p-1
InChIKeySCEWBVNWOXCADQ-UHFFFAOYSA-M
MW489.53 g/mol
LogP4.78
Rot. Bonds7

About 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177111689) has the molecular formula C23H28F3O6S- and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
PubChem CID177111689
Molecular FormulaC23H28F3O6S-
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Name2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29F3O6S/c1-21(2,22-11-14-7-15(12-22)9-16(8-14)13-22)32-19-10-17(3-4-18(19)23(24,25)26)20(27)31-5-6-33(28,29)30/h3-4,10,14-16H,5-9,11-13H2,1-2H3,(H,28,29,30)/p-1
InChIKeySCEWBVNWOXCADQ-UHFFFAOYSA-M
XLogP4.78
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.78
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
2,2,2-Trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]butan-2-yl]benzoate
CID 20247020
2-[[3-(4-Butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58363961
2-[[3-(4-Butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58363962
1,1-Difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 58391648
1,1,3,3,3-Pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58391699
2-[3-[1-(4-Ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 58491441
2-[3-[1-(4-Ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 58491442
tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 59180525
1,1-Difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 59228920
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylphenoxy]propane-1-sulfonic acid
CID 59729839
tert-butyl 4-[(Z)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 68660731

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177111689) is 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is CC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The InChIKey is SCEWBVNWOXCADQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29F3O6S/c1-21(2,22-11-14-7-15(12-22)9-16(8-14)13-22)32-19-10-17(3-4-18(19)23(24,25)26)20(27)31-5-6-33(28,29)30/h3-4,10,14-16H,5-9,11-13H2,1-2H3,(H,28,29,30)/p-1.
What are the key properties of 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 489.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-adamantyl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).