bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate

C73H94F8O9S3 — CID 87388271

IUPACbis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
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)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C34H47O2S.C5H2F8O5S/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;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*13-15,18-27H,3-12,16-17,28-29H2,1-2H3;(H,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyUTJTVSFDJAKAJF-UHFFFAOYSA-L
MW1363.73 g/mol
LogP20.30
Rot. Bonds43

About bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate

bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate (PubChem CID 87388271) has the molecular formula C73H94F8O9S3 and a molecular weight of 1363.73 g/mol. Its IUPAC name is bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate.

Molecular Properties

Compound Namebis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
PubChem CID87388271
Molecular FormulaC73H94F8O9S3
Molecular Weight1363.73 g/mol
Exact Mass1362.59
IUPAC Namebis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
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)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C34H47O2S.C5H2F8O5S/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;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*13-15,18-27H,3-12,16-17,28-29H2,1-2H3;(H,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyUTJTVSFDJAKAJF-UHFFFAOYSA-L
XLogP20.30
TPSA134.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001363.73
LogP ≤ 520.30
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 15374874
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CID 18689276
CID 18689276
CID 18945806
CID 18945806
CID 19813737
CID 19813737
CID 21863639
CID 21863639
CID 21863656
CID 21863656
CID 21863660
CID 21863660
CID 21896195
CID 21896195
CID 21964862
CID 21964862

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The IUPAC name of bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate (CID 87388271) is bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate.
What is the SMILES notation for bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The canonical SMILES for bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate 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)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The InChIKey is UTJTVSFDJAKAJF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H47O2S.C5H2F8O5S/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;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*13-15,18-27H,3-12,16-17,28-29H2,1-2H3;(H,14,15)(H,16,17,18)/q2*+1;/p-2.
What are the key properties of bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
bis(bis(4-octoxyphenyl)-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate has a molecular weight of 1363.73 g/mol, XLogP of 20.30, 43 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);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate is sourced from PubChem (CID 87388271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).