2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

C30H32F3O8S- — CID 177111318

IUPAC2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C30H33F3O8S/c1-27(2,22-6-4-3-5-7-22)40-24-13-21(8-9-23(24)30(31,32)33)25(34)41-29-16-19-12-20(17-29)15-28(14-19,18-29)26(35)39-10-11-42(36,37)38/h3-9,13,19-20H,10-12,14-18H2,1-2H3,(H,36,37,38)/p-1
InChIKeyTWFJFDYFQOPDBK-UHFFFAOYSA-M
MW609.64 g/mol
LogP5.60
Rot. Bonds9

About 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177111318) has the molecular formula C30H32F3O8S- and a molecular weight of 609.64 g/mol. Its IUPAC name is 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
PubChem CID177111318
Molecular FormulaC30H32F3O8S-
Molecular Weight609.64 g/mol
Exact Mass609.18
IUPAC Name2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C30H33F3O8S/c1-27(2,22-6-4-3-5-7-22)40-24-13-21(8-9-23(24)30(31,32)33)25(34)41-29-16-19-12-20(17-29)15-28(14-19,18-29)26(35)39-10-11-42(36,37)38/h3-9,13,19-20H,10-12,14-18H2,1-2H3,(H,36,37,38)/p-1
InChIKeyTWFJFDYFQOPDBK-UHFFFAOYSA-M
XLogP5.60
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(1E,3Z)-6-[4-(1-adamantyl)-3-[(3,5-difluorophenyl)methoxy]phenyl]-1-carboxy-2-methylhexa-1,3-dien-3-yl]benzoic acid
CID 44379100
[(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 56613610
2-[[3-(4-Butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58363961
1,1-Difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 58391648
tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 59180525
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
Tert-butyl 4-[3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 68660732
methyl 4-[(Z)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 68660739
methyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 68660742
Methyl 4-[3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 68660743
Methyl 4-[1-(2-oxo-3,4-dipropylchromen-7-yl)-4-(trifluoromethyl)cyclohexyl]benzoate
CID 87360330

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177111318) is 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is CC(C)(Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is TWFJFDYFQOPDBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33F3O8S/c1-27(2,22-6-4-3-5-7-22)40-24-13-21(8-9-23(24)30(31,32)33)25(34)41-29-16-19-12-20(17-29)15-28(14-19,18-29)26(35)39-10-11-42(36,37)38/h3-9,13,19-20H,10-12,14-18H2,1-2H3,(H,36,37,38)/p-1.
What are the key properties of 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 609.64 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).