CID 175862337

C22H16F9I2O3S- — CID 175862337

IUPAC—
SMILESI[I-](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H15I2.C4HF9O3S/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15H;(H,14,15,16)/q-1;
InChIKeyUEMVPLUJEPBKLR-UHFFFAOYSA-N
MW785.22 g/mol
LogP4.41
Rot. Bonds6

About CID 175862337

CID 175862337 (PubChem CID 175862337) has the molecular formula C22H16F9I2O3S- and a molecular weight of 785.22 g/mol.

Molecular Properties

Compound NameCID 175862337
PubChem CID175862337
Molecular FormulaC22H16F9I2O3S-
Molecular Weight785.22 g/mol
Exact Mass784.88
IUPAC Name—
SMILESI[I-](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H15I2.C4HF9O3S/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15H;(H,14,15,16)/q-1;
InChIKeyUEMVPLUJEPBKLR-UHFFFAOYSA-N
XLogP4.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.22
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922780
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87848212
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87986707
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 173167982
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 86588803
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;pyridine
CID 171925066
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349

Frequently Asked Questions

What is the IUPAC name of CID 175862337?
The IUPAC name of CID 175862337 (CID 175862337) is not available.
What is the SMILES notation for CID 175862337?
The canonical SMILES for CID 175862337 is I[I-](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of CID 175862337?
The InChIKey is UEMVPLUJEPBKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15I2.C4HF9O3S/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15H;(H,14,15,16)/q-1;.
What are the key properties of CID 175862337?
CID 175862337 has a molecular weight of 785.22 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175862337 is sourced from PubChem (CID 175862337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).