sodium 2-(4-methoxyphenoxy)ethanesulfinate

C9H11NaO4S — CID 134995293

IUPACsodium 2-(4-methoxyphenoxy)ethanesulfinate
SMILESCOc1ccc(OCCS(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H12O4S.Na/c1-12-8-2-4-9(5-3-8)13-6-7-14(10)11;/h2-5H,6-7H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyFYENOSOHHAHZTA-UHFFFAOYSA-M
MW238.24 g/mol
LogP-2.04
Rot. Bonds5

About sodium 2-(4-methoxyphenoxy)ethanesulfinate

sodium 2-(4-methoxyphenoxy)ethanesulfinate (PubChem CID 134995293) has the molecular formula C9H11NaO4S and a molecular weight of 238.24 g/mol. Its IUPAC name is sodium 2-(4-methoxyphenoxy)ethanesulfinate.

Molecular Properties

Compound Namesodium 2-(4-methoxyphenoxy)ethanesulfinate
PubChem CID134995293
Molecular FormulaC9H11NaO4S
Molecular Weight238.24 g/mol
Exact Mass238.03
IUPAC Namesodium 2-(4-methoxyphenoxy)ethanesulfinate
SMILESCOc1ccc(OCCS(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H12O4S.Na/c1-12-8-2-4-9(5-3-8)13-6-7-14(10)11;/h2-5H,6-7H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyFYENOSOHHAHZTA-UHFFFAOYSA-M
XLogP-2.04
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (4-methoxyphenyl) sulfite
CID 175083766
2-(4-methoxyphenoxy)ethyl-trimethylazanium
CID 3026734
1-methoxy-4-(methylsulfinylmethoxy)benzene
CID 14224435
methyl 3-[2-(4-methoxyphenoxy)ethylsulfinyl]-2-methylpropanoate
CID 66113128
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
disodium;anisole;sulfite
CID 158776652
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
CID 123103873
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
2-fluoro-4-[2-(4-methoxyphenoxy)ethylsulfinyl]aniline
CID 81192299
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methoxyphenoxy)ethanesulfinate?
The IUPAC name of sodium 2-(4-methoxyphenoxy)ethanesulfinate (CID 134995293) is sodium 2-(4-methoxyphenoxy)ethanesulfinate.
What is the SMILES notation for sodium 2-(4-methoxyphenoxy)ethanesulfinate?
The canonical SMILES for sodium 2-(4-methoxyphenoxy)ethanesulfinate is COc1ccc(OCCS(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-methoxyphenoxy)ethanesulfinate?
The InChIKey is FYENOSOHHAHZTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4S.Na/c1-12-8-2-4-9(5-3-8)13-6-7-14(10)11;/h2-5H,6-7H2,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-(4-methoxyphenoxy)ethanesulfinate?
sodium 2-(4-methoxyphenoxy)ethanesulfinate has a molecular weight of 238.24 g/mol, XLogP of -2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methoxyphenoxy)ethanesulfinate is sourced from PubChem (CID 134995293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).