[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C27H23F9O5S2 — CID 22625483

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)OC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H23O2S.C4HF9O3S/c1-23(2,3)25-22(24)20-16-10-11-17-21(20)26(18-12-6-4-7-13-18)19-14-8-5-9-15-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-17H,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyKOWXBOBFVZTFIX-UHFFFAOYSA-M
MW662.59 g/mol
LogP7.69
Rot. Bonds7

About [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22625483) has the molecular formula C27H23F9O5S2 and a molecular weight of 662.59 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22625483
Molecular FormulaC27H23F9O5S2
Molecular Weight662.59 g/mol
Exact Mass662.08
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)OC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H23O2S.C4HF9O3S/c1-23(2,3)25-22(24)20-16-10-11-17-21(20)26(18-12-6-4-7-13-18)19-14-8-5-9-15-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-17H,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyKOWXBOBFVZTFIX-UHFFFAOYSA-M
XLogP7.69
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.59
LogP ≤ 57.69
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22625483) is [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)OC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is KOWXBOBFVZTFIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23O2S.C4HF9O3S/c1-23(2,3)25-22(24)20-16-10-11-17-21(20)26(18-12-6-4-7-13-18)19-14-8-5-9-15-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-17H,1-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 662.59 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22625483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).