[(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C23H17F9O4S2 — CID 2782328

IUPAC[(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H17F9O4S2/c1-35-16-12-14-19(15-13-16)37(17-8-4-2-5-9-17,18-10-6-3-7-11-18)36-38(33,34)23(31,32)21(26,27)20(24,25)22(28,29)30/h2-15H,1H3
InChIKeyOPSZACNLRHZKST-UHFFFAOYSA-N
MW592.50 g/mol
LogP7.66
Rot. Bonds9

About [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 2782328) has the molecular formula C23H17F9O4S2 and a molecular weight of 592.50 g/mol. Its IUPAC name is [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID2782328
Molecular FormulaC23H17F9O4S2
Molecular Weight592.50 g/mol
Exact Mass592.04
IUPAC Name[(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H17F9O4S2/c1-35-16-12-14-19(15-13-16)37(17-8-4-2-5-9-17,18-10-6-3-7-11-18)36-38(33,34)23(31,32)21(26,27)20(24,25)22(28,29)30/h2-15H,1H3
InChIKeyOPSZACNLRHZKST-UHFFFAOYSA-N
XLogP7.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 57.66
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 [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 2782328) is [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OPSZACNLRHZKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F9O4S2/c1-35-16-12-14-19(15-13-16)37(17-8-4-2-5-9-17,18-10-6-3-7-11-18)36-38(33,34)23(31,32)21(26,27)20(24,25)22(28,29)30/h2-15H,1H3.
What are the key properties of [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 592.50 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 2782328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).