sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate

C9H6F5NaO4S — CID 169437954

IUPACsodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(OCC(F)F)cccc1C(F)(F)F.[Na+]
InChIInChI=1S/C9H7F5O4S.Na/c10-7(11)4-18-6-3-1-2-5(9(12,13)14)8(6)19(15,16)17;/h1-3,7H,4H2,(H,15,16,17);/q;+1/p-1
InChIKeyCHXHEMNGMDBHMY-UHFFFAOYSA-M
MW328.19 g/mol
LogP-0.74
Rot. Bonds4

About sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate

sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate (PubChem CID 169437954) has the molecular formula C9H6F5NaO4S and a molecular weight of 328.19 g/mol. Its IUPAC name is sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate
PubChem CID169437954
Molecular FormulaC9H6F5NaO4S
Molecular Weight328.19 g/mol
Exact Mass327.98
IUPAC Namesodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(OCC(F)F)cccc1C(F)(F)F.[Na+]
InChIInChI=1S/C9H7F5O4S.Na/c10-7(11)4-18-6-3-1-2-5(9(12,13)14)8(6)19(15,16)17;/h1-3,7H,4H2,(H,15,16,17);/q;+1/p-1
InChIKeyCHXHEMNGMDBHMY-UHFFFAOYSA-M
XLogP-0.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethoxy)-2-methylsulfanyl-3-(trifluoromethyl)benzene
CID 156769036
1-(2,2-difluoroethoxy)-2-[3-[3-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]propylsulfanyl]propyl]-3-(trifluoromethyl)benzene
CID 141247424
2-ethyl-6-(trifluoromethyl)benzenesulfonate
CID 152762209
2,6-bis(trifluoromethyl)benzenesulfonyl chloride
CID 18981651
2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
CID 158343158
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 55205483
1-(2,2-difluoroethoxy)-2-fluorobenzene
CID 64766194
3,6-dichloro-2-methoxybenzoic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 137481665
1-(2,2-difluoroethoxy)-2-fluoro-3-methylbenzene
CID 104853711
2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide
CID 23448648
sodium;hydride;2-methyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302154
2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile
CID 118335163

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate?
The IUPAC name of sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate (CID 169437954) is sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1c(OCC(F)F)cccc1C(F)(F)F.[Na+].
What is the InChIKey of sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate?
The InChIKey is CHXHEMNGMDBHMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7F5O4S.Na/c10-7(11)4-18-6-3-1-2-5(9(12,13)14)8(6)19(15,16)17;/h1-3,7H,4H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate?
sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate has a molecular weight of 328.19 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 169437954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).