2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium

C39H39F5O9S2 — CID 18945716

IUPAC2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.c1cc([S+](c2ccc(OC3CCCCO3)cc2)c2ccc(OC3CCCCO3)cc2)ccc1OC1CCCCO1
InChIInChI=1S/C33H39O6S.C6HF5O3S/c1-4-22-34-31(7-1)37-25-10-16-28(17-11-25)40(29-18-12-26(13-19-29)38-32-8-2-5-23-35-32)30-20-14-27(15-21-30)39-33-9-3-6-24-36-33;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h10-21,31-33H,1-9,22-24H2;(H,12,13,14)/q+1;/p-1
InChIKeyCMVDOPWVHWKZKO-UHFFFAOYSA-M
MW810.86 g/mol
LogP8.78
Rot. Bonds10

About 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium

2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium (PubChem CID 18945716) has the molecular formula C39H39F5O9S2 and a molecular weight of 810.86 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium
PubChem CID18945716
Molecular FormulaC39H39F5O9S2
Molecular Weight810.86 g/mol
Exact Mass810.20
IUPAC Name2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.c1cc([S+](c2ccc(OC3CCCCO3)cc2)c2ccc(OC3CCCCO3)cc2)ccc1OC1CCCCO1
InChIInChI=1S/C33H39O6S.C6HF5O3S/c1-4-22-34-31(7-1)37-25-10-16-28(17-11-25)40(29-18-12-26(13-19-29)38-32-8-2-5-23-35-32)30-20-14-27(15-21-30)39-33-9-3-6-24-36-33;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h10-21,31-33H,1-9,22-24H2;(H,12,13,14)/q+1;/p-1
InChIKeyCMVDOPWVHWKZKO-UHFFFAOYSA-M
XLogP8.78
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.86
LogP ≤ 58.78
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945731
bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
CID 18945697
4-(oxan-2-yloxy)benzoic acid
CID 11183645
bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium
CID 22290223
trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium
CID 157112654
bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid
CID 159030739
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
4-(oxan-2-yloxy)phenol
CID 11745519
CID 168763543
CID 168763543
lithium 2-(phenoxy)oxane
CID 22133362
1-[4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 157467206
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium?
The IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium (CID 18945716) is 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium is O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.c1cc([S+](c2ccc(OC3CCCCO3)cc2)c2ccc(OC3CCCCO3)cc2)ccc1OC1CCCCO1.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium?
The InChIKey is CMVDOPWVHWKZKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H39O6S.C6HF5O3S/c1-4-22-34-31(7-1)37-25-10-16-28(17-11-25)40(29-18-12-26(13-19-29)38-32-8-2-5-23-35-32)30-20-14-27(15-21-30)39-33-9-3-6-24-36-33;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h10-21,31-33H,1-9,22-24H2;(H,12,13,14)/q+1;/p-1.
What are the key properties of 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium?
2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium has a molecular weight of 810.86 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzenesulfonate;tris[4-(oxan-2-yloxy)phenyl]sulfanium is sourced from PubChem (CID 18945716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).