2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

C24H30F3O7S- — CID 177111872

IUPAC2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C24H31F3O7S/c1-13(2)23(33-20-12-15-10-18(20)17-5-3-4-16(15)17)34-21-11-14(6-7-19(21)24(25,26)27)22(28)32-8-9-35(29,30)31/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,29,30,31)/p-1
InChIKeyGQJXTKZTMQMBEX-UHFFFAOYSA-M
MW519.56 g/mol
LogP4.61
Rot. Bonds9

About 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177111872) has the molecular formula C24H30F3O7S- and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
PubChem CID177111872
Molecular FormulaC24H30F3O7S-
Molecular Weight519.56 g/mol
Exact Mass519.17
IUPAC Name2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C24H31F3O7S/c1-13(2)23(33-20-12-15-10-18(20)17-5-3-4-16(15)17)34-21-11-14(6-7-19(21)24(25,26)27)22(28)32-8-9-35(29,30)31/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,29,30,31)/p-1
InChIKeyGQJXTKZTMQMBEX-UHFFFAOYSA-M
XLogP4.61
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177111872) is 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is CC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The InChIKey is GQJXTKZTMQMBEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31F3O7S/c1-13(2)23(33-20-12-15-10-18(20)17-5-3-4-16(15)17)34-21-11-14(6-7-19(21)24(25,26)27)22(28)32-8-9-35(29,30)31/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,29,30,31)/p-1.
What are the key properties of 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 519.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).