(2,3,5,6-tetrafluorophenyl) methanesulfonate

C7H4F4O3S — CID 42635043

IUPAC(2,3,5,6-tetrafluorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C7H4F4O3S/c1-15(12,13)14-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3
InChIKeyZRNIYEFSIJXSAC-UHFFFAOYSA-N
MW244.16 g/mol
LogP1.58
Rot. Bonds2

About (2,3,5,6-tetrafluorophenyl) methanesulfonate

(2,3,5,6-tetrafluorophenyl) methanesulfonate (PubChem CID 42635043) has the molecular formula C7H4F4O3S and a molecular weight of 244.16 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) methanesulfonate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) methanesulfonate
PubChem CID42635043
Molecular FormulaC7H4F4O3S
Molecular Weight244.16 g/mol
Exact Mass243.98
IUPAC Name(2,3,5,6-tetrafluorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C7H4F4O3S/c1-15(12,13)14-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3
InChIKeyZRNIYEFSIJXSAC-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) methanesulfonate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) methanesulfonate (CID 42635043) is (2,3,5,6-tetrafluorophenyl) methanesulfonate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) methanesulfonate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) methanesulfonate is CS(=O)(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) methanesulfonate?
The InChIKey is ZRNIYEFSIJXSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4O3S/c1-15(12,13)14-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl) methanesulfonate?
(2,3,5,6-tetrafluorophenyl) methanesulfonate has a molecular weight of 244.16 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) methanesulfonate is sourced from PubChem (CID 42635043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).