bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

C40H30F8O10S4 — CID 87266843

IUPACbis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C40H30F8O10S4/c41-37(42,39(45,46)61(53,54)57-59(31-7-3-1-4-8-31,33-19-11-27(49)12-20-33)34-21-13-28(50)14-22-34)38(43,44)40(47,48)62(55,56)58-60(32-9-5-2-6-10-32,35-23-15-29(51)16-24-35)36-25-17-30(52)18-26-36/h1-26,49-52H
InChIKeyMIRKCRLGCNXIGN-UHFFFAOYSA-N
MW950.92 g/mol
LogP10.75
Rot. Bonds15

About bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (PubChem CID 87266843) has the molecular formula C40H30F8O10S4 and a molecular weight of 950.92 g/mol. Its IUPAC name is bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.

Molecular Properties

Compound Namebis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
PubChem CID87266843
Molecular FormulaC40H30F8O10S4
Molecular Weight950.92 g/mol
Exact Mass950.06
IUPAC Namebis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C40H30F8O10S4/c41-37(42,39(45,46)61(53,54)57-59(31-7-3-1-4-8-31,33-19-11-27(49)12-20-33)34-21-13-28(50)14-22-34)38(43,44)40(47,48)62(55,56)58-60(32-9-5-2-6-10-32,35-23-15-29(51)16-24-35)36-25-17-30(52)18-26-36/h1-26,49-52H
InChIKeyMIRKCRLGCNXIGN-UHFFFAOYSA-N
XLogP10.75
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.92
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The IUPAC name of bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (CID 87266843) is bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.
What is the SMILES notation for bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The canonical SMILES for bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is O=S(=O)(OS(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The InChIKey is MIRKCRLGCNXIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F8O10S4/c41-37(42,39(45,46)61(53,54)57-59(31-7-3-1-4-8-31,33-19-11-27(49)12-20-33)34-21-13-28(50)14-22-34)38(43,44)40(47,48)62(55,56)58-60(32-9-5-2-6-10-32,35-23-15-29(51)16-24-35)36-25-17-30(52)18-26-36/h1-26,49-52H.
What are the key properties of bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate has a molecular weight of 950.92 g/mol, XLogP of 10.75, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(4-hydroxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is sourced from PubChem (CID 87266843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).