sodium 2-fluoro-6-methylsulfanylbenzenesulfonate

C7H6FNaO3S2 — CID 23708592

IUPACsodium 2-fluoro-6-methylsulfanylbenzenesulfonate
SMILESCSc1cccc(F)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7FO3S2.Na/c1-12-6-4-2-3-5(8)7(6)13(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyJSXRUCYHNLDGDQ-UHFFFAOYSA-M
MW244.24 g/mol
LogP-1.54
Rot. Bonds2

About sodium 2-fluoro-6-methylsulfanylbenzenesulfonate

sodium 2-fluoro-6-methylsulfanylbenzenesulfonate (PubChem CID 23708592) has the molecular formula C7H6FNaO3S2 and a molecular weight of 244.24 g/mol. Its IUPAC name is sodium 2-fluoro-6-methylsulfanylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-fluoro-6-methylsulfanylbenzenesulfonate
PubChem CID23708592
Molecular FormulaC7H6FNaO3S2
Molecular Weight244.24 g/mol
Exact Mass243.96
IUPAC Namesodium 2-fluoro-6-methylsulfanylbenzenesulfonate
SMILESCSc1cccc(F)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7FO3S2.Na/c1-12-6-4-2-3-5(8)7(6)13(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyJSXRUCYHNLDGDQ-UHFFFAOYSA-M
XLogP-1.54
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-1.54
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

2,6-difluorobenzenesulfonate
CID 22057225
ethane;1-fluoro-2-methylsulfanylbenzene
CID 143031250
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate
CID 21468559
1-fluoro-2-iodo-3-methylsulfanylbenzene
CID 91881041
2,6-difluorobenzenesulfonic acid
CID 14766952
2,6-dimethylbenzenesulfonate
CID 3015432
1-fluoro-3-methyl-2-propan-2-ylsulfonylbenzene
CID 71176115
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
sodium 2,6-dichlorobenzenesulfonate
CID 21354545
4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate
CID 140660536
3-fluoro-2-propan-2-ylsulfonylaniline
CID 130526460
sodium 4-methylsulfanylbenzenesulfonate
CID 175409375

Frequently Asked Questions

What is the IUPAC name of sodium 2-fluoro-6-methylsulfanylbenzenesulfonate?
The IUPAC name of sodium 2-fluoro-6-methylsulfanylbenzenesulfonate (CID 23708592) is sodium 2-fluoro-6-methylsulfanylbenzenesulfonate.
What is the SMILES notation for sodium 2-fluoro-6-methylsulfanylbenzenesulfonate?
The canonical SMILES for sodium 2-fluoro-6-methylsulfanylbenzenesulfonate is CSc1cccc(F)c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-fluoro-6-methylsulfanylbenzenesulfonate?
The InChIKey is JSXRUCYHNLDGDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7FO3S2.Na/c1-12-6-4-2-3-5(8)7(6)13(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-fluoro-6-methylsulfanylbenzenesulfonate?
sodium 2-fluoro-6-methylsulfanylbenzenesulfonate has a molecular weight of 244.24 g/mol, XLogP of -1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-fluoro-6-methylsulfanylbenzenesulfonate is sourced from PubChem (CID 23708592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).