sodium 2-(trifluoromethoxy)benzenesulfonate

C7H4F3NaO4S — CID 112705039

IUPACsodium 2-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1OC(F)(F)F.[Na+]
InChIInChI=1S/C7H5F3O4S.Na/c8-7(9,10)14-5-3-1-2-4-6(5)15(11,12)13;/h1-4H,(H,11,12,13);/q;+1/p-1
InChIKeyOZZADTFCWHOVGK-UHFFFAOYSA-M
MW264.16 g/mol
LogP-1.51
Rot. Bonds2

About sodium 2-(trifluoromethoxy)benzenesulfonate

sodium 2-(trifluoromethoxy)benzenesulfonate (PubChem CID 112705039) has the molecular formula C7H4F3NaO4S and a molecular weight of 264.16 g/mol. Its IUPAC name is sodium 2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(trifluoromethoxy)benzenesulfonate
PubChem CID112705039
Molecular FormulaC7H4F3NaO4S
Molecular Weight264.16 g/mol
Exact Mass263.97
IUPAC Namesodium 2-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1OC(F)(F)F.[Na+]
InChIInChI=1S/C7H5F3O4S.Na/c8-7(9,10)14-5-3-1-2-4-6(5)15(11,12)13;/h1-4H,(H,11,12,13);/q;+1/p-1
InChIKeyOZZADTFCWHOVGK-UHFFFAOYSA-M
XLogP-1.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 5-1.51
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

N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 31071215
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048
sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate
CID 175006456
2-hydroxy-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 122199046
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
CID 31066232
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
(2S,5R)-2,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]sulfonylmorpholine
CID 51936673
2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid
CID 23357228
sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate
CID 141013409
sodium 2-(2-methylprop-2-enoxy)benzenesulfonate
CID 23690904

Frequently Asked Questions

What is the IUPAC name of sodium 2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of sodium 2-(trifluoromethoxy)benzenesulfonate (CID 112705039) is sodium 2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for sodium 2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for sodium 2-(trifluoromethoxy)benzenesulfonate is O=S(=O)([O-])c1ccccc1OC(F)(F)F.[Na+].
What is the InChIKey of sodium 2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is OZZADTFCWHOVGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5F3O4S.Na/c8-7(9,10)14-5-3-1-2-4-6(5)15(11,12)13;/h1-4H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(trifluoromethoxy)benzenesulfonate?
sodium 2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 264.16 g/mol, XLogP of -1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 112705039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).