1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate

C25H31F3IO7S- — CID 171598034

IUPAC1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
SMILESCC(C)C(Oc1cc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])ccc1I)OC1CC2CC1C1CCCC21
InChIInChI=1S/C25H32F3IO7S/c1-13(2)24(35-20-12-15-10-18(20)17-5-3-4-16(15)17)36-21-11-14(6-7-19(21)29)23(30)34-9-8-22(26)25(27,28)37(31,32)33/h6-7,11,13,15-18,20,22,24H,3-5,8-10,12H2,1-2H3,(H,31,32,33)/p-1
InChIKeyPYEROLRHOGNAFG-UHFFFAOYSA-M
MW659.48 g/mol
LogP5.52
Rot. Bonds11

About 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate

1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate (PubChem CID 171598034) has the molecular formula C25H31F3IO7S- and a molecular weight of 659.48 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
PubChem CID171598034
Molecular FormulaC25H31F3IO7S-
Molecular Weight659.48 g/mol
Exact Mass659.08
IUPAC Name1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
SMILESCC(C)C(Oc1cc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])ccc1I)OC1CC2CC1C1CCCC21
InChIInChI=1S/C25H32F3IO7S/c1-13(2)24(35-20-12-15-10-18(20)17-5-3-4-16(15)17)36-21-11-14(6-7-19(21)29)23(30)34-9-8-22(26)25(27,28)37(31,32)33/h6-7,11,13,15-18,20,22,24H,3-5,8-10,12H2,1-2H3,(H,31,32,33)/p-1
InChIKeyPYEROLRHOGNAFG-UHFFFAOYSA-M
XLogP5.52
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.48
LogP ≤ 55.52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 132267711
2-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 132267877
3,3,3-Trifluoro-2-[3-[hydroxy-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methoxy]-4-iodobenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 138500321
2-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140828205
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate
CID 156684618
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
CID 156684666
3,3,3-Trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 170225297
3-[2,2-Dimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
CID 170686152
4-Fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 170686176
4-Fluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxymethoxy)benzoate
CID 170686256
4-Fluoro-3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]benzoate
CID 170686296
3-[1-(8-Tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
CID 170686298

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate (CID 171598034) is 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate is CC(C)C(Oc1cc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])ccc1I)OC1CC2CC1C1CCCC21.
What is the InChIKey of 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate?
The InChIKey is PYEROLRHOGNAFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32F3IO7S/c1-13(2)24(35-20-12-15-10-18(20)17-5-3-4-16(15)17)36-21-11-14(6-7-19(21)29)23(30)34-9-8-22(26)25(27,28)37(31,32)33/h6-7,11,13,15-18,20,22,24H,3-5,8-10,12H2,1-2H3,(H,31,32,33)/p-1.
What are the key properties of 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate?
1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate has a molecular weight of 659.48 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate is sourced from PubChem (CID 171598034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).