(4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate

C25H27F2O5S2+ — CID 87123789

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)OS(=O)(=O)C(F)F
InChIInChI=1S/C22H23S.C3H4F2O5S/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;1-9-3(6)10-11(7,8)2(4)5/h4-17H,1-3H3;2H,1H3/q+1;
InChIKeyMANWIDPPPNYZNT-UHFFFAOYSA-N
MW509.62 g/mol
LogP6.40
Rot. Bonds5

About (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate

(4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate (PubChem CID 87123789) has the molecular formula C25H27F2O5S2+ and a molecular weight of 509.62 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate
PubChem CID87123789
Molecular FormulaC25H27F2O5S2+
Molecular Weight509.62 g/mol
Exact Mass509.13
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)OS(=O)(=O)C(F)F
InChIInChI=1S/C22H23S.C3H4F2O5S/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;1-9-3(6)10-11(7,8)2(4)5/h4-17H,1-3H3;2H,1H3/q+1;
InChIKeyMANWIDPPPNYZNT-UHFFFAOYSA-N
XLogP6.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
CID 173041653
CID 173041653
1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 159902984
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
difluoromethylsulfonyl benzoate
CID 172735189
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate (CID 87123789) is (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)OS(=O)(=O)C(F)F.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate?
The InChIKey is MANWIDPPPNYZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23S.C3H4F2O5S/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;1-9-3(6)10-11(7,8)2(4)5/h4-17H,1-3H3;2H,1H3/q+1;.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate?
(4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate has a molecular weight of 509.62 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;methoxycarbonyl difluoromethanesulfonate is sourced from PubChem (CID 87123789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).