CID 173041653

C22H25F3O9S4 — CID 173041653

IUPAC—
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F
InChIInChI=1S/C22H23S.3FHO3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-5(2,3)4/h4-17H,1-3H3;3*(H,2,3,4)/q+1;;;/p-1
InChIKeyOFJVMKTWVNEFBB-UHFFFAOYSA-M
MW618.70 g/mol
LogP5.01
Rot. Bonds3

About CID 173041653

CID 173041653 (PubChem CID 173041653) has the molecular formula C22H25F3O9S4 and a molecular weight of 618.70 g/mol.

Molecular Properties

Compound NameCID 173041653
PubChem CID173041653
Molecular FormulaC22H25F3O9S4
Molecular Weight618.70 g/mol
Exact Mass618.03
IUPAC Name—
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F
InChIInChI=1S/C22H23S.3FHO3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-5(2,3)4/h4-17H,1-3H3;3*(H,2,3,4)/q+1;;;/p-1
InChIKeyOFJVMKTWVNEFBB-UHFFFAOYSA-M
XLogP5.01
TPSA165.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87388668
ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 158429301
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
(4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate
CID 87123789
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121

Frequently Asked Questions

What is the IUPAC name of CID 173041653?
The IUPAC name of CID 173041653 (CID 173041653) is not available.
What is the SMILES notation for CID 173041653?
The canonical SMILES for CID 173041653 is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F.
What is the InChIKey of CID 173041653?
The InChIKey is OFJVMKTWVNEFBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.3FHO3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-5(2,3)4/h4-17H,1-3H3;3*(H,2,3,4)/q+1;;;/p-1.
What are the key properties of CID 173041653?
CID 173041653 has a molecular weight of 618.70 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173041653 is sourced from PubChem (CID 173041653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).