CID 162622155

C54H53F8O8PS4 — CID 162622155

IUPAC—
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15O2S2.C18H15P.2C9H12F4O3S/c19-21(20)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h1-15H;1-15H;2*5-7H,1-4H2,(H,14,15,16)/q+1;;;/p-1
InChIKeySUIFPCUKPXIEJQ-UHFFFAOYSA-M
MW1141.24 g/mol
LogP12.29
Rot. Bonds12

About CID 162622155

CID 162622155 (PubChem CID 162622155) has the molecular formula C54H53F8O8PS4 and a molecular weight of 1141.24 g/mol.

Molecular Properties

Compound NameCID 162622155
PubChem CID162622155
Molecular FormulaC54H53F8O8PS4
Molecular Weight1141.24 g/mol
Exact Mass1140.22
IUPAC Name—
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15O2S2.C18H15P.2C9H12F4O3S/c19-21(20)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h1-15H;1-15H;2*5-7H,1-4H2,(H,14,15,16)/q+1;;;/p-1
InChIKeySUIFPCUKPXIEJQ-UHFFFAOYSA-M
XLogP12.29
TPSA145.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.24
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane
CID 171922847
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
CID 158705201
CID 158705201
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium
CID 159102390
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;dimethyl-(4-methylnaphthalen-1-yl)sulfanium
CID 87903062
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335
2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane
CID 163297766
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;triphenylphosphane
CID 171922818

Frequently Asked Questions

What is the IUPAC name of CID 162622155?
The IUPAC name of CID 162622155 (CID 162622155) is not available.
What is the SMILES notation for CID 162622155?
The canonical SMILES for CID 162622155 is O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S(=O)=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 162622155?
The InChIKey is SUIFPCUKPXIEJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15O2S2.C18H15P.2C9H12F4O3S/c19-21(20)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h1-15H;1-15H;2*5-7H,1-4H2,(H,14,15,16)/q+1;;;/p-1.
What are the key properties of CID 162622155?
CID 162622155 has a molecular weight of 1141.24 g/mol, XLogP of 12.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162622155 is sourced from PubChem (CID 162622155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).