(2,3,4-trimethylphenyl)sulfanium hexafluorophosphate

C9H13F6PS — CID 140988754

IUPAC(2,3,4-trimethylphenyl)sulfanium hexafluorophosphate
SMILESCc1ccc([SH2+])c(C)c1C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H12S.F6P/c1-6-4-5-9(10)8(3)7(6)2;1-7(2,3,4,5)6/h4-5,10H,1-3H3;/q;-1/p+1
InChIKeyMSUQURMPONYYSF-UHFFFAOYSA-O
MW298.23 g/mol
LogP5.36
Rot. Bonds

About (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate

(2,3,4-trimethylphenyl)sulfanium hexafluorophosphate (PubChem CID 140988754) has the molecular formula C9H13F6PS and a molecular weight of 298.23 g/mol. Its IUPAC name is (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate.

Molecular Properties

Compound Name(2,3,4-trimethylphenyl)sulfanium hexafluorophosphate
PubChem CID140988754
Molecular FormulaC9H13F6PS
Molecular Weight298.23 g/mol
Exact Mass298.04
IUPAC Name(2,3,4-trimethylphenyl)sulfanium hexafluorophosphate
SMILESCc1ccc([SH2+])c(C)c1C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H12S.F6P/c1-6-4-5-9(10)8(3)7(6)2;1-7(2,3,4,5)6/h4-5,10H,1-3H3;/q;-1/p+1
InChIKeyMSUQURMPONYYSF-UHFFFAOYSA-O
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.23
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate?
The IUPAC name of (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate (CID 140988754) is (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate.
What is the SMILES notation for (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate?
The canonical SMILES for (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate is Cc1ccc([SH2+])c(C)c1C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate?
The InChIKey is MSUQURMPONYYSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12S.F6P/c1-6-4-5-9(10)8(3)7(6)2;1-7(2,3,4,5)6/h4-5,10H,1-3H3;/q;-1/p+1.
What are the key properties of (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate?
(2,3,4-trimethylphenyl)sulfanium hexafluorophosphate has a molecular weight of 298.23 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trimethylphenyl)sulfanium hexafluorophosphate is sourced from PubChem (CID 140988754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).