bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate

C72H94F6O9S3 — CID 87388535

IUPACbis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
SMILESCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C34H47O2S.C4H2F6O5S/c2*1-3-5-7-9-11-16-28-35-30-20-24-33(25-21-30)37(32-18-14-13-15-19-32)34-26-22-31(23-27-34)36-29-17-12-10-8-6-4-2;5-2(6,1(11)12)3(7,8)4(9,10)16(13,14)15/h2*13-15,18-27H,3-12,16-17,28-29H2,1-2H3;(H,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyYNYRLWHQCNRYBI-UHFFFAOYSA-L
MW1313.72 g/mol
LogP19.67
Rot. Bonds42

About bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate

bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate (PubChem CID 87388535) has the molecular formula C72H94F6O9S3 and a molecular weight of 1313.72 g/mol. Its IUPAC name is bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate.

Molecular Properties

Compound Namebis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
PubChem CID87388535
Molecular FormulaC72H94F6O9S3
Molecular Weight1313.72 g/mol
Exact Mass1312.60
IUPAC Namebis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
SMILESCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C34H47O2S.C4H2F6O5S/c2*1-3-5-7-9-11-16-28-35-30-20-24-33(25-21-30)37(32-18-14-13-15-19-32)34-26-22-31(23-27-34)36-29-17-12-10-8-6-4-2;5-2(6,1(11)12)3(7,8)4(9,10)16(13,14)15/h2*13-15,18-27H,3-12,16-17,28-29H2,1-2H3;(H,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyYNYRLWHQCNRYBI-UHFFFAOYSA-L
XLogP19.67
TPSA134.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.72
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

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CID 14848575
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CID 15374874
CID 15374874
CID 18689276
CID 18689276
CID 18945806
CID 18945806
CID 19813737
CID 19813737
CID 21863639
CID 21863639
CID 21863656
CID 21863656
CID 21863660
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CID 21896195
CID 21896195

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate?
The IUPAC name of bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate (CID 87388535) is bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate.
What is the SMILES notation for bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate?
The canonical SMILES for bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate is CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate?
The InChIKey is YNYRLWHQCNRYBI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H47O2S.C4H2F6O5S/c2*1-3-5-7-9-11-16-28-35-30-20-24-33(25-21-30)37(32-18-14-13-15-19-32)34-26-22-31(23-27-34)36-29-17-12-10-8-6-4-2;5-2(6,1(11)12)3(7,8)4(9,10)16(13,14)15/h2*13-15,18-27H,3-12,16-17,28-29H2,1-2H3;(H,11,12)(H,13,14,15)/q2*+1;/p-2.
What are the key properties of bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate?
bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate has a molecular weight of 1313.72 g/mol, XLogP of 19.67, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate is sourced from PubChem (CID 87388535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).