sodium 2,5-dimethylbenzenesulfinate

C8H9NaO2S — CID 3310489

IUPACsodium 2,5-dimethylbenzenesulfinate
SMILESCc1ccc(C)c(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H10O2S.Na/c1-6-3-4-7(2)8(5-6)11(9)10;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyNHSAAANNKRGWBY-UHFFFAOYSA-M
MW192.22 g/mol
LogP-1.45
Rot. Bonds1

About sodium 2,5-dimethylbenzenesulfinate

sodium 2,5-dimethylbenzenesulfinate (PubChem CID 3310489) has the molecular formula C8H9NaO2S and a molecular weight of 192.22 g/mol. Its IUPAC name is sodium 2,5-dimethylbenzenesulfinate.

Molecular Properties

Compound Namesodium 2,5-dimethylbenzenesulfinate
PubChem CID3310489
Molecular FormulaC8H9NaO2S
Molecular Weight192.22 g/mol
Exact Mass192.02
IUPAC Namesodium 2,5-dimethylbenzenesulfinate
SMILESCc1ccc(C)c(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H10O2S.Na/c1-6-3-4-7(2)8(5-6)11(9)10;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyNHSAAANNKRGWBY-UHFFFAOYSA-M
XLogP-1.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-1.45
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

zinc bis(2,5-dimethylbenzenesulfinate)
CID 159031464
2-methoxy-5-methylbenzenesulfinate
CID 20648094
1,4-dimethyl-2-(4-methylphenyl)sulfinylbenzene
CID 165348232
5-methyl-2-(trifluoromethyl)benzenesulfinate
CID 174375406
3-(2,5-dimethylphenyl)sulfinylbutan-2-amine
CID 64657321
3-(2,5-dimethylphenyl)sulfinylbutan-2-one
CID 64636891
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
(2,5-dimethylphenyl)methanesulfinate
CID 57256835
4-fluoro-2,5-dimethylbenzenesulfinate
CID 166959828
2-(4-chlorophenyl)-4-methylbenzenesulfinate
CID 69115745
sodium 2-amino-5-methylpyridine-3-sulfinate
CID 139269832

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-dimethylbenzenesulfinate?
The IUPAC name of sodium 2,5-dimethylbenzenesulfinate (CID 3310489) is sodium 2,5-dimethylbenzenesulfinate.
What is the SMILES notation for sodium 2,5-dimethylbenzenesulfinate?
The canonical SMILES for sodium 2,5-dimethylbenzenesulfinate is Cc1ccc(C)c(S(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2,5-dimethylbenzenesulfinate?
The InChIKey is NHSAAANNKRGWBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O2S.Na/c1-6-3-4-7(2)8(5-6)11(9)10;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2,5-dimethylbenzenesulfinate?
sodium 2,5-dimethylbenzenesulfinate has a molecular weight of 192.22 g/mol, XLogP of -1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-dimethylbenzenesulfinate is sourced from PubChem (CID 3310489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).