(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid

C24H25F2O5S2+ — CID 157480954

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H23S.C2H2F2O5S/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;3-2(4,1(5)6)10(7,8)9/h4-17H,1-3H3;(H,5,6)(H,7,8,9)/q+1;
InChIKeyBWDOQNYGSJNIMR-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.63
Rot. Bonds5

About (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid

(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid (PubChem CID 157480954) has the molecular formula C24H25F2O5S2+ and a molecular weight of 495.59 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
PubChem CID157480954
Molecular FormulaC24H25F2O5S2+
Molecular Weight495.59 g/mol
Exact Mass495.11
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H23S.C2H2F2O5S/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;3-2(4,1(5)6)10(7,8)9/h4-17H,1-3H3;(H,5,6)(H,7,8,9)/q+1;
InChIKeyBWDOQNYGSJNIMR-UHFFFAOYSA-N
XLogP5.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

CID 173041653
CID 173041653
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
(4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate
CID 87123789
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 158429301
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 161420891
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
CID 158055918

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid (CID 157480954) is (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid?
The InChIKey is BWDOQNYGSJNIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23S.C2H2F2O5S/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;3-2(4,1(5)6)10(7,8)9/h4-17H,1-3H3;(H,5,6)(H,7,8,9)/q+1;.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid?
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid has a molecular weight of 495.59 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid is sourced from PubChem (CID 157480954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).