[6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C34H23F9O5S2 — CID 161036211

IUPAC[6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(C(=O)c2ccc3cc([S+](c4ccccc4)c4ccccc4)ccc3c2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H23O2S.C4HF9O3S/c1-32-26-17-14-22(15-18-26)30(31)25-13-12-24-21-29(19-16-23(24)20-25)33(27-8-4-2-5-9-27)28-10-6-3-7-11-28;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-21H,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyUAGZXDXBRFEYSI-UHFFFAOYSA-M
MW746.67 g/mol
LogP9.13
Rot. Bonds9

About [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 161036211) has the molecular formula C34H23F9O5S2 and a molecular weight of 746.67 g/mol. Its IUPAC name is [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID161036211
Molecular FormulaC34H23F9O5S2
Molecular Weight746.67 g/mol
Exact Mass746.08
IUPAC Name[6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(C(=O)c2ccc3cc([S+](c4ccccc4)c4ccccc4)ccc3c2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H23O2S.C4HF9O3S/c1-32-26-17-14-22(15-18-26)30(31)25-13-12-24-21-29(19-16-23(24)20-25)33(27-8-4-2-5-9-27)28-10-6-3-7-11-28;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-21H,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyUAGZXDXBRFEYSI-UHFFFAOYSA-M
XLogP9.13
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.67
LogP ≤ 59.13
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 [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 161036211) is [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(C(=O)c2ccc3cc([S+](c4ccccc4)c4ccccc4)ccc3c2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is UAGZXDXBRFEYSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H23O2S.C4HF9O3S/c1-32-26-17-14-22(15-18-26)30(31)25-13-12-24-21-29(19-16-23(24)20-25)33(27-8-4-2-5-9-27)28-10-6-3-7-11-28;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-21H,1H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 746.67 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 161036211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).