sodium 2-phenylethanesulfinate

C8H9NaO2S — CID 23702947

IUPACsodium 2-phenylethanesulfinate
SMILESO=S([O-])CCc1ccccc1.[Na+]
InChIInChI=1S/C8H10O2S.Na/c9-11(10)7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,9,10);/q;+1/p-1
InChIKeyKBNQCDVBBYTKBO-UHFFFAOYSA-M
MW192.22 g/mol
LogP-1.89
Rot. Bonds3

About sodium 2-phenylethanesulfinate

sodium 2-phenylethanesulfinate (PubChem CID 23702947) has the molecular formula C8H9NaO2S and a molecular weight of 192.22 g/mol. Its IUPAC name is sodium 2-phenylethanesulfinate.

Molecular Properties

Compound Namesodium 2-phenylethanesulfinate
PubChem CID23702947
Molecular FormulaC8H9NaO2S
Molecular Weight192.22 g/mol
Exact Mass192.02
IUPAC Namesodium 2-phenylethanesulfinate
SMILESO=S([O-])CCc1ccccc1.[Na+]
InChIInChI=1S/C8H10O2S.Na/c9-11(10)7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,9,10);/q;+1/p-1
InChIKeyKBNQCDVBBYTKBO-UHFFFAOYSA-M
XLogP-1.89
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-1.89
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;hydride;phenylmethanesulfinate
CID 174980336
hydrogen sulfite;3-phenylpropanal
CID 175194079
4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089
benzene;2-phenylethylbenzene
CID 18982764
ethane;2-phenylethanesulfinic acid;propane;yttrium
CID 157102993
2-(3,5-dimethylphenyl)ethanesulfinate
CID 91365938
1,4-bis(3-phenylpropyl)benzene
CID 59467322
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
2-(2-phenylethylsulfinyl)aniline
CID 61367281
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
trimethyl-[2-(2-phenylethylsulfinyl)ethyl]silane
CID 177456308
sodium;hydrogen sulfite;2-phenylacetaldehyde
CID 158174517

Frequently Asked Questions

What is the IUPAC name of sodium 2-phenylethanesulfinate?
The IUPAC name of sodium 2-phenylethanesulfinate (CID 23702947) is sodium 2-phenylethanesulfinate.
What is the SMILES notation for sodium 2-phenylethanesulfinate?
The canonical SMILES for sodium 2-phenylethanesulfinate is O=S([O-])CCc1ccccc1.[Na+].
What is the InChIKey of sodium 2-phenylethanesulfinate?
The InChIKey is KBNQCDVBBYTKBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O2S.Na/c9-11(10)7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-phenylethanesulfinate?
sodium 2-phenylethanesulfinate has a molecular weight of 192.22 g/mol, XLogP of -1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-phenylethanesulfinate is sourced from PubChem (CID 23702947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).