4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium

C36H43FO9S2 — CID 18945711

IUPAC4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
SMILESCCOC(C)Oc1ccc([S+](c2ccc(OC(C)OCC)cc2)c2ccc(OC(C)OCC)cc2)cc1.O=S(=O)([O-])c1ccc(F)cc1
InChIInChI=1S/C30H39O6S.C6H5FO3S/c1-7-31-22(4)34-25-10-16-28(17-11-25)37(29-18-12-26(13-19-29)35-23(5)32-8-2)30-20-14-27(15-21-30)36-24(6)33-9-3;7-5-1-3-6(4-2-5)11(8,9)10/h10-24H,7-9H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyQYRQIUTVGCGJOR-UHFFFAOYSA-M
MW702.86 g/mol
LogP7.80
Rot. Bonds16

About 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium

4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium (PubChem CID 18945711) has the molecular formula C36H43FO9S2 and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
PubChem CID18945711
Molecular FormulaC36H43FO9S2
Molecular Weight702.86 g/mol
Exact Mass702.23
IUPAC Name4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
SMILESCCOC(C)Oc1ccc([S+](c2ccc(OC(C)OCC)cc2)c2ccc(OC(C)OCC)cc2)cc1.O=S(=O)([O-])c1ccc(F)cc1
InChIInChI=1S/C30H39O6S.C6H5FO3S/c1-7-31-22(4)34-25-10-16-28(17-11-25)37(29-18-12-26(13-19-29)35-23(5)32-8-2)30-20-14-27(15-21-30)36-24(6)33-9-3;7-5-1-3-6(4-2-5)11(8,9)10/h10-24H,7-9H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyQYRQIUTVGCGJOR-UHFFFAOYSA-M
XLogP7.80
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium?
The IUPAC name of 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium (CID 18945711) is 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium.
What is the SMILES notation for 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium?
The canonical SMILES for 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium is CCOC(C)Oc1ccc([S+](c2ccc(OC(C)OCC)cc2)c2ccc(OC(C)OCC)cc2)cc1.O=S(=O)([O-])c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium?
The InChIKey is QYRQIUTVGCGJOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39O6S.C6H5FO3S/c1-7-31-22(4)34-25-10-16-28(17-11-25)37(29-18-12-26(13-19-29)35-23(5)32-8-2)30-20-14-27(15-21-30)36-24(6)33-9-3;7-5-1-3-6(4-2-5)11(8,9)10/h10-24H,7-9H2,1-6H3;1-4H,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium?
4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium has a molecular weight of 702.86 g/mol, XLogP of 7.80, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium is sourced from PubChem (CID 18945711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).