2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C24H30F3O7S- — CID 177111071

IUPAC2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C1CC2CC1C1CCCC21
InChIInChI=1S/C24H31F3O7S/c1-3-23(2,19-12-15-11-18(19)17-6-4-5-16(15)17)33-21-13-14(7-8-20(21)34-24(25,26)27)22(28)32-9-10-35(29,30)31/h7-8,13,15-19H,3-6,9-12H2,1-2H3,(H,29,30,31)/p-1
InChIKeyBBWJDLBURSTIDY-UHFFFAOYSA-M
MW519.56 g/mol
LogP4.91
Rot. Bonds9

About 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111071) has the molecular formula C24H30F3O7S- and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111071
Molecular FormulaC24H30F3O7S-
Molecular Weight519.56 g/mol
Exact Mass519.17
IUPAC Name2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C1CC2CC1C1CCCC21
InChIInChI=1S/C24H31F3O7S/c1-3-23(2,19-12-15-11-18(19)17-6-4-5-16(15)17)33-21-13-14(7-8-20(21)34-24(25,26)27)22(28)32-9-10-35(29,30)31/h7-8,13,15-19H,3-6,9-12H2,1-2H3,(H,29,30,31)/p-1
InChIKeyBBWJDLBURSTIDY-UHFFFAOYSA-M
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111890
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111100
2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111498
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177112027
2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111867
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
CID 177111661
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111101
2-[3-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177112187
phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yloxy]-4-(trifluoromethyl)benzoate
CID 177112139

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111071) is 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C1CC2CC1C1CCCC21.
What is the InChIKey of 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is BBWJDLBURSTIDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31F3O7S/c1-3-23(2,19-12-15-11-18(19)17-6-4-5-16(15)17)33-21-13-14(7-8-20(21)34-24(25,26)27)22(28)32-9-10-35(29,30)31/h7-8,13,15-19H,3-6,9-12H2,1-2H3,(H,29,30,31)/p-1.
What are the key properties of 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 519.56 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).