sodium 4-fluoro-3-methylsulfonylbenzenesulfinate

C7H6FNaO4S2 — CID 130538011

IUPACsodium 4-fluoro-3-methylsulfonylbenzenesulfinate
SMILESCS(=O)(=O)c1cc(S(=O)[O-])ccc1F.[Na+]
InChIInChI=1S/C7H7FO4S2.Na/c1-14(11,12)7-4-5(13(9)10)2-3-6(7)8;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKeyBDIQNHKZYFJCBK-UHFFFAOYSA-M
MW260.24 g/mol
LogP-2.53
Rot. Bonds2

About sodium 4-fluoro-3-methylsulfonylbenzenesulfinate

sodium 4-fluoro-3-methylsulfonylbenzenesulfinate (PubChem CID 130538011) has the molecular formula C7H6FNaO4S2 and a molecular weight of 260.24 g/mol. Its IUPAC name is sodium 4-fluoro-3-methylsulfonylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-fluoro-3-methylsulfonylbenzenesulfinate
PubChem CID130538011
Molecular FormulaC7H6FNaO4S2
Molecular Weight260.24 g/mol
Exact Mass259.96
IUPAC Namesodium 4-fluoro-3-methylsulfonylbenzenesulfinate
SMILESCS(=O)(=O)c1cc(S(=O)[O-])ccc1F.[Na+]
InChIInChI=1S/C7H7FO4S2.Na/c1-14(11,12)7-4-5(13(9)10)2-3-6(7)8;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKeyBDIQNHKZYFJCBK-UHFFFAOYSA-M
XLogP-2.53
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-2.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-fluoro-3-methylsulfonylbenzenesulfinate?
The IUPAC name of sodium 4-fluoro-3-methylsulfonylbenzenesulfinate (CID 130538011) is sodium 4-fluoro-3-methylsulfonylbenzenesulfinate.
What is the SMILES notation for sodium 4-fluoro-3-methylsulfonylbenzenesulfinate?
The canonical SMILES for sodium 4-fluoro-3-methylsulfonylbenzenesulfinate is CS(=O)(=O)c1cc(S(=O)[O-])ccc1F.[Na+].
What is the InChIKey of sodium 4-fluoro-3-methylsulfonylbenzenesulfinate?
The InChIKey is BDIQNHKZYFJCBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7FO4S2.Na/c1-14(11,12)7-4-5(13(9)10)2-3-6(7)8;/h2-4H,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-fluoro-3-methylsulfonylbenzenesulfinate?
sodium 4-fluoro-3-methylsulfonylbenzenesulfinate has a molecular weight of 260.24 g/mol, XLogP of -2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-fluoro-3-methylsulfonylbenzenesulfinate is sourced from PubChem (CID 130538011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).