(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate

C12H3F7O3S — CID 7330487

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(F)cccc1F
InChIInChI=1S/C12H3F7O3S/c13-4-2-1-3-5(14)12(4)23(20,21)22-11-9(18)7(16)6(15)8(17)10(11)19/h1-3H
InChIKeyRQXUWBHFPQADFD-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.43
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate (PubChem CID 7330487) has the molecular formula C12H3F7O3S and a molecular weight of 360.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
PubChem CID7330487
Molecular FormulaC12H3F7O3S
Molecular Weight360.21 g/mol
Exact Mass359.97
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(F)cccc1F
InChIInChI=1S/C12H3F7O3S/c13-4-2-1-3-5(14)12(4)23(20,21)22-11-9(18)7(16)6(15)8(17)10(11)19/h1-3H
InChIKeyRQXUWBHFPQADFD-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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_1', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate
CID 30325883
(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 15064544
(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate
CID 7330492
4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176604900
(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate
CID 32937499
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
[4-(cyclopropylmethoxy)phenyl] 2,6-difluorobenzenesulfonate
CID 75526403
quinolin-8-yl 2,6-difluorobenzenesulfonate
CID 30325132
2,6-difluorobenzenesulfonate
CID 22057225
2,6-difluorobenzenesulfonic acid
CID 14766952
(2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate
CID 101477255
[4-[2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]phenyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 173069834

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate (CID 7330487) is (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(F)cccc1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate?
The InChIKey is RQXUWBHFPQADFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F7O3S/c13-4-2-1-3-5(14)12(4)23(20,21)22-11-9(18)7(16)6(15)8(17)10(11)19/h1-3H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate has a molecular weight of 360.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 7330487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).