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

C30H32F3O9S- — CID 177111114

IUPAC2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C30H33F3O9S/c1-27(2,22-6-4-3-5-7-22)40-24-13-21(8-9-23(24)41-30(31,32)33)25(34)42-29-16-19-12-20(17-29)15-28(14-19,18-29)26(35)39-10-11-43(36,37)38/h3-9,13,19-20H,10-12,14-18H2,1-2H3,(H,36,37,38)/p-1
InChIKeyYUZLRFNGUUBPRO-UHFFFAOYSA-M
MW625.64 g/mol
LogP5.48
Rot. Bonds10

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

2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177111114) has the molecular formula C30H32F3O9S- and a molecular weight of 625.64 g/mol. Its IUPAC name is 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
PubChem CID177111114
Molecular FormulaC30H32F3O9S-
Molecular Weight625.64 g/mol
Exact Mass625.17
IUPAC Name2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C30H33F3O9S/c1-27(2,22-6-4-3-5-7-22)40-24-13-21(8-9-23(24)41-30(31,32)33)25(34)42-29-16-19-12-20(17-29)15-28(14-19,18-29)26(35)39-10-11-43(36,37)38/h3-9,13,19-20H,10-12,14-18H2,1-2H3,(H,36,37,38)/p-1
InChIKeyYUZLRFNGUUBPRO-UHFFFAOYSA-M
XLogP5.48
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177111114) is 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is CC(C)(Oc1cc(C(=O)OC23CC4CC(C2)CC(C(=O)OCCS(=O)(=O)[O-])(C4)C3)ccc1OC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is YUZLRFNGUUBPRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33F3O9S/c1-27(2,22-6-4-3-5-7-22)40-24-13-21(8-9-23(24)41-30(31,32)33)25(34)42-29-16-19-12-20(17-29)15-28(14-19,18-29)26(35)39-10-11-43(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-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 625.64 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).