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

C25H30F4IO7S- — CID 171598059

IUPAC1,1,2,2-tetrafluoro-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)(F)C(F)(F)S(=O)(=O)[O-])ccc1I)OC1CC2CC1C1CCCC21
InChIInChI=1S/C25H31F4IO7S/c1-13(2)23(36-20-12-15-10-18(20)17-5-3-4-16(15)17)37-21-11-14(6-7-19(21)30)22(31)35-9-8-24(26,27)25(28,29)38(32,33)34/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,32,33,34)/p-1
InChIKeyRNZSEXWTNQIAEM-UHFFFAOYSA-M
MW677.47 g/mol
LogP5.81
Rot. Bonds11

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

1,1,2,2-tetrafluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate (PubChem CID 171598059) has the molecular formula C25H30F4IO7S- and a molecular weight of 677.47 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
PubChem CID171598059
Molecular FormulaC25H30F4IO7S-
Molecular Weight677.47 g/mol
Exact Mass677.07
IUPAC Name1,1,2,2-tetrafluoro-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)(F)C(F)(F)S(=O)(=O)[O-])ccc1I)OC1CC2CC1C1CCCC21
InChIInChI=1S/C25H31F4IO7S/c1-13(2)23(36-20-12-15-10-18(20)17-5-3-4-16(15)17)37-21-11-14(6-7-19(21)30)22(31)35-9-8-24(26,27)25(28,29)38(32,33)34/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,32,33,34)/p-1
InChIKeyRNZSEXWTNQIAEM-UHFFFAOYSA-M
XLogP5.81
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.47
LogP ≤ 55.81
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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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-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-(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
3-[2-Methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
CID 170686302
3-[2-(8-Tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
CID 170686332

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate (CID 171598059) is 1,1,2,2-tetrafluoro-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 1,1,2,2-tetrafluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-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)(F)C(F)(F)S(=O)(=O)[O-])ccc1I)OC1CC2CC1C1CCCC21.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate?
The InChIKey is RNZSEXWTNQIAEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31F4IO7S/c1-13(2)23(36-20-12-15-10-18(20)17-5-3-4-16(15)17)37-21-11-14(6-7-19(21)30)22(31)35-9-8-24(26,27)25(28,29)38(32,33)34/h6-7,11,13,15-18,20,23H,3-5,8-10,12H2,1-2H3,(H,32,33,34)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-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 677.47 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-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 171598059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).