sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate

C9H10FNaO4S — CID 165454527

IUPACsodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate
SMILESCOCCOc1ccc(F)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C9H11FO4S.Na/c1-13-4-5-14-8-3-2-7(10)6-9(8)15(11)12;/h2-3,6H,4-5H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyZYRUNQGOQOHZSJ-UHFFFAOYSA-M
MW256.23 g/mol
LogP-1.91
Rot. Bonds5

About sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate

sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate (PubChem CID 165454527) has the molecular formula C9H10FNaO4S and a molecular weight of 256.23 g/mol. Its IUPAC name is sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate.

Molecular Properties

Compound Namesodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate
PubChem CID165454527
Molecular FormulaC9H10FNaO4S
Molecular Weight256.23 g/mol
Exact Mass256.02
IUPAC Namesodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate
SMILESCOCCOc1ccc(F)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C9H11FO4S.Na/c1-13-4-5-14-8-3-2-7(10)6-9(8)15(11)12;/h2-3,6H,4-5H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyZYRUNQGOQOHZSJ-UHFFFAOYSA-M
XLogP-1.91
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855
4-fluoro-2-(2-methoxyethoxy)-1-propan-2-ylbenzene
CID 167302497
5-chloro-2-(2-methoxyethoxy)benzenesulfinic acid
CID 165449360
N-[[5-fluoro-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107696624
4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
CID 169354889
5-fluoro-2-(2-methoxyethoxy)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120708720
(1S)-1-[5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanol
CID 104564087
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
5-fluoro-2-(4-methoxybutoxy)aniline
CID 104646776
2,5-bis(2,2,2-trifluoroethoxy)benzenesulfinate
CID 89243409

Frequently Asked Questions

What is the IUPAC name of sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate?
The IUPAC name of sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate (CID 165454527) is sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate.
What is the SMILES notation for sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate?
The canonical SMILES for sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate is COCCOc1ccc(F)cc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate?
The InChIKey is ZYRUNQGOQOHZSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11FO4S.Na/c1-13-4-5-14-8-3-2-7(10)6-9(8)15(11)12;/h2-3,6H,4-5H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate?
sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate has a molecular weight of 256.23 g/mol, XLogP of -1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate is sourced from PubChem (CID 165454527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).