[(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C29H21F9O3S3 — CID 140900194

IUPAC[(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1cc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)ccc1Sc1ccccc1
InChIInChI=1S/C29H21F9O3S3/c1-20-19-24(17-18-25(20)42-21-11-5-2-6-12-21)43(22-13-7-3-8-14-22,23-15-9-4-10-16-23)41-44(39,40)29(37,38)27(32,33)26(30,31)28(34,35)36/h2-19H,1H3
InChIKeyIDQMSOQNHMWTQF-UHFFFAOYSA-N
MW684.67 g/mol
LogP10.12
Rot. Bonds10

About [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 140900194) has the molecular formula C29H21F9O3S3 and a molecular weight of 684.67 g/mol. Its IUPAC name is [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID140900194
Molecular FormulaC29H21F9O3S3
Molecular Weight684.67 g/mol
Exact Mass684.05
IUPAC Name[(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1cc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)ccc1Sc1ccccc1
InChIInChI=1S/C29H21F9O3S3/c1-20-19-24(17-18-25(20)42-21-11-5-2-6-12-21)43(22-13-7-3-8-14-22,23-15-9-4-10-16-23)41-44(39,40)29(37,38)27(32,33)26(30,31)28(34,35)36/h2-19H,1H3
InChIKeyIDQMSOQNHMWTQF-UHFFFAOYSA-N
XLogP10.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 140900194) is [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1cc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)ccc1Sc1ccccc1.
What is the InChIKey of [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IDQMSOQNHMWTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F9O3S3/c1-20-19-24(17-18-25(20)42-21-11-5-2-6-12-21)43(22-13-7-3-8-14-22,23-15-9-4-10-16-23)41-44(39,40)29(37,38)27(32,33)26(30,31)28(34,35)36/h2-19H,1H3.
What are the key properties of [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 684.67 g/mol, XLogP of 10.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 140900194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).