2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate

C18H9F4O4S- — CID 140699169

IUPAC2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C18H10F4O4S/c19-13-15(21)18(27(23,24)25)16(22)14(20)17(13)26-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,23,24,25)/p-1
InChIKeyHLIJUDCGDNIDPV-UHFFFAOYSA-M
MW397.33 g/mol
LogP4.61
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate

2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate (PubChem CID 140699169) has the molecular formula C18H9F4O4S- and a molecular weight of 397.33 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate
PubChem CID140699169
Molecular FormulaC18H9F4O4S-
Molecular Weight397.33 g/mol
Exact Mass397.02
IUPAC Name2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C18H10F4O4S/c19-13-15(21)18(27(23,24)25)16(22)14(20)17(13)26-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,23,24,25)/p-1
InChIKeyHLIJUDCGDNIDPV-UHFFFAOYSA-M
XLogP4.61
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
US9771320, Example 13
CID 118220919
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
Naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
4-[3,4-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 44394272
US9771320, Example 132
CID 118220779
US9771320, Example 133
CID 118220788
US9771320, Example 134
CID 118220790
4-(Benzyloxy)-3-fluorobenzene-1-sulfonyl chloride
CID 20114091
(4,18-Dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate
CID 155550621
4-Methylbenzenesulfonic acid (Z)-1-(trifluoromethyl)-2-(4-methoxyphenyl)-2-phenylethenyl ester
CID 101450005

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate (CID 140699169) is 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2ccc(-c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate?
The InChIKey is HLIJUDCGDNIDPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H10F4O4S/c19-13-15(21)18(27(23,24)25)16(22)14(20)17(13)26-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,23,24,25)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate?
2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate has a molecular weight of 397.33 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate is sourced from PubChem (CID 140699169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).