methyl 2,3,4,5,6-pentafluorobenzenesulfinate

C7H3F5O2S — CID 22081642

IUPACmethyl 2,3,4,5,6-pentafluorobenzenesulfinate
SMILESCOS(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7H3F5O2S/c1-14-15(13)7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKeyZHGXWDMLWYLGKD-UHFFFAOYSA-N
MW246.16 g/mol
LogP2.05
Rot. Bonds2

About methyl 2,3,4,5,6-pentafluorobenzenesulfinate

methyl 2,3,4,5,6-pentafluorobenzenesulfinate (PubChem CID 22081642) has the molecular formula C7H3F5O2S and a molecular weight of 246.16 g/mol. Its IUPAC name is methyl 2,3,4,5,6-pentafluorobenzenesulfinate.

Molecular Properties

Compound Namemethyl 2,3,4,5,6-pentafluorobenzenesulfinate
PubChem CID22081642
Molecular FormulaC7H3F5O2S
Molecular Weight246.16 g/mol
Exact Mass245.98
IUPAC Namemethyl 2,3,4,5,6-pentafluorobenzenesulfinate
SMILESCOS(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7H3F5O2S/c1-14-15(13)7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKeyZHGXWDMLWYLGKD-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5,6-pentafluorobenzenesulfinate?
The IUPAC name of methyl 2,3,4,5,6-pentafluorobenzenesulfinate (CID 22081642) is methyl 2,3,4,5,6-pentafluorobenzenesulfinate.
What is the SMILES notation for methyl 2,3,4,5,6-pentafluorobenzenesulfinate?
The canonical SMILES for methyl 2,3,4,5,6-pentafluorobenzenesulfinate is COS(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 2,3,4,5,6-pentafluorobenzenesulfinate?
The InChIKey is ZHGXWDMLWYLGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5O2S/c1-14-15(13)7-5(11)3(9)2(8)4(10)6(7)12/h1H3.
What are the key properties of methyl 2,3,4,5,6-pentafluorobenzenesulfinate?
methyl 2,3,4,5,6-pentafluorobenzenesulfinate has a molecular weight of 246.16 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5,6-pentafluorobenzenesulfinate is sourced from PubChem (CID 22081642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).