[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C37H25F9O4S2 — CID 139785802

IUPAC[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H25F9O4S2/c38-34(39,36(42,43)44)35(40,41)37(45,46)52(47,48)50-51(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)49-24-26-23-25-11-7-8-16-31(25)33-18-10-9-17-32(26)33/h1-23H,24H2
InChIKeyCMAIAXHXMAAREA-UHFFFAOYSA-N
MW768.72 g/mol
LogP11.54
Rot. Bonds11

About [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139785802) has the molecular formula C37H25F9O4S2 and a molecular weight of 768.72 g/mol. Its IUPAC name is [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139785802
Molecular FormulaC37H25F9O4S2
Molecular Weight768.72 g/mol
Exact Mass768.11
IUPAC Name[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H25F9O4S2/c38-34(39,36(42,43)44)35(40,41)37(45,46)52(47,48)50-51(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)49-24-26-23-25-11-7-8-16-31(25)33-18-10-9-17-32(26)33/h1-23H,24H2
InChIKeyCMAIAXHXMAAREA-UHFFFAOYSA-N
XLogP11.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.72
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139785802) is [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CMAIAXHXMAAREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F9O4S2/c38-34(39,36(42,43)44)35(40,41)37(45,46)52(47,48)50-51(28-12-3-1-4-13-28,29-14-5-2-6-15-29)30-21-19-27(20-22-30)49-24-26-23-25-11-7-8-16-31(25)33-18-10-9-17-32(26)33/h1-23H,24H2.
What are the key properties of [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 768.72 g/mol, XLogP of 11.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(phenanthren-9-ylmethoxy)phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139785802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).