2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

C29H36F3O9S- — CID 177111546

IUPAC2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C29H37F3O9S/c1-18(2)28(7-3-4-8-28)39-23-12-21(5-6-22(23)40-29(30,31)32)24(33)41-27-15-19-11-20(16-27)14-26(13-19,17-27)25(34)38-9-10-42(35,36)37/h5-6,12,18-20H,3-4,7-11,13-17H2,1-2H3,(H,35,36,37)/p-1
InChIKeyXDVLONCDBFKYJA-UHFFFAOYSA-M
MW617.66 g/mol
LogP5.52
Rot. Bonds10

About 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177111546) has the molecular formula C29H36F3O9S- and a molecular weight of 617.66 g/mol. Its IUPAC name is 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
PubChem CID177111546
Molecular FormulaC29H36F3O9S-
Molecular Weight617.66 g/mol
Exact Mass617.20
IUPAC Name2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C29H37F3O9S/c1-18(2)28(7-3-4-8-28)39-23-12-21(5-6-22(23)40-29(30,31)32)24(33)41-27-15-19-11-20(16-27)14-26(13-19,17-27)25(34)38-9-10-42(35,36)37/h5-6,12,18-20H,3-4,7-11,13-17H2,1-2H3,(H,35,36,37)/p-1
InChIKeyXDVLONCDBFKYJA-UHFFFAOYSA-M
XLogP5.52
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 55.52
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-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177111546) is 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is CC(C)C1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is XDVLONCDBFKYJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37F3O9S/c1-18(2)28(7-3-4-8-28)39-23-12-21(5-6-22(23)40-29(30,31)32)24(33)41-27-15-19-11-20(16-27)14-26(13-19,17-27)25(34)38-9-10-42(35,36)37/h5-6,12,18-20H,3-4,7-11,13-17H2,1-2H3,(H,35,36,37)/p-1.
What are the key properties of 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 617.66 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).