(3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C52H43F17O5S3 — CID 158584902

IUPAC(3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCCCOc1cc([S+](c2ccccc2)c2ccc(-c3ccccc3)c(OC(C)CC)c2)ccc1Sc1ccc(-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C44H43O2S2.C8HF17O3S/c1-4-6-30-45-43-32-40(27-29-44(43)47-37-24-22-35(23-25-37)34-16-10-7-11-17-34)48(38-20-14-9-15-21-38)39-26-28-41(36-18-12-8-13-19-36)42(31-39)46-33(3)5-2;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h7-29,31-33H,4-6,30H2,1-3H3;(H,26,27,28)/q+1;/p-1
InChIKeyHTRZHFVKJOGUFC-UHFFFAOYSA-M
MW1167.08 g/mol
LogP17.12
Rot. Bonds21

About (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

(3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 158584902) has the molecular formula C52H43F17O5S3 and a molecular weight of 1167.08 g/mol. Its IUPAC name is (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name(3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID158584902
Molecular FormulaC52H43F17O5S3
Molecular Weight1167.08 g/mol
Exact Mass1166.20
IUPAC Name(3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCCCOc1cc([S+](c2ccccc2)c2ccc(-c3ccccc3)c(OC(C)CC)c2)ccc1Sc1ccc(-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C44H43O2S2.C8HF17O3S/c1-4-6-30-45-43-32-40(27-29-44(43)47-37-24-22-35(23-25-37)34-16-10-7-11-17-34)48(38-20-14-9-15-21-38)39-26-28-41(36-18-12-8-13-19-36)42(31-39)46-33(3)5-2;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h7-29,31-33H,4-6,30H2,1-3H3;(H,26,27,28)/q+1;/p-1
InChIKeyHTRZHFVKJOGUFC-UHFFFAOYSA-M
XLogP17.12
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.08
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 158584902) is (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CCCCOc1cc([S+](c2ccccc2)c2ccc(-c3ccccc3)c(OC(C)CC)c2)ccc1Sc1ccc(-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is HTRZHFVKJOGUFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H43O2S2.C8HF17O3S/c1-4-6-30-45-43-32-40(27-29-44(43)47-37-24-22-35(23-25-37)34-16-10-7-11-17-34)48(38-20-14-9-15-21-38)39-26-28-41(36-18-12-8-13-19-36)42(31-39)46-33(3)5-2;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h7-29,31-33H,4-6,30H2,1-3H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
(3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 1167.08 g/mol, XLogP of 17.12, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-yloxy-4-phenylphenyl)-[3-butoxy-4-(4-phenylphenyl)sulfanylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 158584902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).