sodium 2-ethylbenzenesulfinate

C8H9NaO2S — CID 70592875

IUPACsodium 2-ethylbenzenesulfinate
SMILESCCc1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C8H10O2S.Na/c1-2-7-5-3-4-6-8(7)11(9)10;/h3-6H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyIROADWLXCRGCTM-UHFFFAOYSA-M
MW192.22 g/mol
LogP-1.51
Rot. Bonds2

About sodium 2-ethylbenzenesulfinate

sodium 2-ethylbenzenesulfinate (PubChem CID 70592875) has the molecular formula C8H9NaO2S and a molecular weight of 192.22 g/mol. Its IUPAC name is sodium 2-ethylbenzenesulfinate.

Molecular Properties

Compound Namesodium 2-ethylbenzenesulfinate
PubChem CID70592875
Molecular FormulaC8H9NaO2S
Molecular Weight192.22 g/mol
Exact Mass192.02
IUPAC Namesodium 2-ethylbenzenesulfinate
SMILESCCc1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C8H10O2S.Na/c1-2-7-5-3-4-6-8(7)11(9)10;/h3-6H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyIROADWLXCRGCTM-UHFFFAOYSA-M
XLogP-1.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-propylbenzenesulfinate
CID 23668103
2-[(dimethylamino)methyl]benzenesulfinate
CID 174591318
sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 165449914
2-(3-methylbutyl)benzenesulfinate
CID 70411167
2-ethylbenzenesulfinamide
CID 153412457
2-[2-(dimethylamino)ethyl]benzenesulfinate
CID 70894494
sodium 2-(azidomethyl)benzenesulfinate
CID 165453724
2-ethylsulfanylbenzenesulfinate
CID 152758437
sodium 2-bromobenzenesulfinate
CID 23721879
2-propanoylbenzenesulfinate
CID 138671512
sodium 5-decylnaphthalene-1-sulfinate
CID 23706322
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CID 174973685

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethylbenzenesulfinate?
The IUPAC name of sodium 2-ethylbenzenesulfinate (CID 70592875) is sodium 2-ethylbenzenesulfinate.
What is the SMILES notation for sodium 2-ethylbenzenesulfinate?
The canonical SMILES for sodium 2-ethylbenzenesulfinate is CCc1ccccc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethylbenzenesulfinate?
The InChIKey is IROADWLXCRGCTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O2S.Na/c1-2-7-5-3-4-6-8(7)11(9)10;/h3-6H,2H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-ethylbenzenesulfinate?
sodium 2-ethylbenzenesulfinate has a molecular weight of 192.22 g/mol, XLogP of -1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethylbenzenesulfinate is sourced from PubChem (CID 70592875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).