4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate

C34H5F18O5S- — CID 59397594

IUPAC4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(Oc2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c2cc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)ccc2c1
InChIInChI=1S/C34H6F18O5S/c35-15-11(16(36)24(44)27(47)23(15)43)13-19(39)29(49)33(30(50)20(13)40)56-7-2-1-6-3-8(58(53,54)55)5-10(9(6)4-7)57-34-31(51)21(41)14(22(42)32(34)52)12-17(37)25(45)28(48)26(46)18(12)38/h1-5H,(H,53,54,55)/p-1
InChIKeyJKSBTEOBIJGMDD-UHFFFAOYSA-M
MW867.44 g/mol
LogP11.17
Rot. Bonds7

About 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate

4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate (PubChem CID 59397594) has the molecular formula C34H5F18O5S- and a molecular weight of 867.44 g/mol. Its IUPAC name is 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate.

Molecular Properties

Compound Name4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate
PubChem CID59397594
Molecular FormulaC34H5F18O5S-
Molecular Weight867.44 g/mol
Exact Mass866.96
IUPAC Name4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(Oc2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c2cc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)ccc2c1
InChIInChI=1S/C34H6F18O5S/c35-15-11(16(36)24(44)27(47)23(15)43)13-19(39)29(49)33(30(50)20(13)40)56-7-2-1-6-3-8(58(53,54)55)5-10(9(6)4-7)57-34-31(51)21(41)14(22(42)32(34)52)12-17(37)25(45)28(48)26(46)18(12)38/h1-5H,(H,53,54,55)/p-1
InChIKeyJKSBTEOBIJGMDD-UHFFFAOYSA-M
XLogP11.17
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.44
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate?
The IUPAC name of 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate (CID 59397594) is 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate.
What is the SMILES notation for 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate?
The canonical SMILES for 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate is O=S(=O)([O-])c1cc(Oc2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c2cc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)ccc2c1.
What is the InChIKey of 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate?
The InChIKey is JKSBTEOBIJGMDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H6F18O5S/c35-15-11(16(36)24(44)27(47)23(15)43)13-19(39)29(49)33(30(50)20(13)40)56-7-2-1-6-3-8(58(53,54)55)5-10(9(6)4-7)57-34-31(51)21(41)14(22(42)32(34)52)12-17(37)25(45)28(48)26(46)18(12)38/h1-5H,(H,53,54,55)/p-1.
What are the key properties of 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate?
4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate has a molecular weight of 867.44 g/mol, XLogP of 11.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]naphthalene-2-sulfonate is sourced from PubChem (CID 59397594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).