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

C25H32F3IO7S — CID 171598035

IUPAC1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid
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)
InChIKeyPYEROLRHOGNAFG-UHFFFAOYSA-N
MW660.49 g/mol
LogP5.86
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-sulfonic acid

1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid (PubChem CID 171598035) has the molecular formula C25H32F3IO7S and a molecular weight of 660.49 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-sulfonic acid.

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-sulfonic acid
PubChem CID171598035
Molecular FormulaC25H32F3IO7S
Molecular Weight660.49 g/mol
Exact Mass660.09
IUPAC Name1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid
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)
InChIKeyPYEROLRHOGNAFG-UHFFFAOYSA-N
XLogP5.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.49
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonic acid with MolForge

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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-sulfonic acid?
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-sulfonic acid (CID 171598035) is 1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid.
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-sulfonic acid?
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-sulfonic acid 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-sulfonic acid?
The InChIKey is PYEROLRHOGNAFG-UHFFFAOYSA-N. 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).
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-sulfonic acid?
1,1,2-trifluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonic acid has a molecular weight of 660.49 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfonic acid is sourced from PubChem (CID 171598035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).