(2,5-dimethylphenyl)methanesulfinate

C9H11O2S- — CID 57256835

IUPAC(2,5-dimethylphenyl)methanesulfinate
SMILESCc1ccc(C)c(CS(=O)[O-])c1
InChIInChI=1S/C9H12O2S/c1-7-3-4-8(2)9(5-7)6-12(10)11/h3-5H,6H2,1-2H3,(H,10,11)/p-1
InChIKeyVPKGWCSWTFOPKF-UHFFFAOYSA-M
MW183.25 g/mol
LogP1.68
Rot. Bonds2

About (2,5-dimethylphenyl)methanesulfinate

(2,5-dimethylphenyl)methanesulfinate (PubChem CID 57256835) has the molecular formula C9H11O2S- and a molecular weight of 183.25 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methanesulfinate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methanesulfinate
PubChem CID57256835
Molecular FormulaC9H11O2S-
Molecular Weight183.25 g/mol
Exact Mass183.05
IUPAC Name(2,5-dimethylphenyl)methanesulfinate
SMILESCc1ccc(C)c(CS(=O)[O-])c1
InChIInChI=1S/C9H12O2S/c1-7-3-4-8(2)9(5-7)6-12(10)11/h3-5H,6H2,1-2H3,(H,10,11)/p-1
InChIKeyVPKGWCSWTFOPKF-UHFFFAOYSA-M
XLogP1.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.68
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

2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 94208367
2-[(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 61481698
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
CID 105355615
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
sodium 2,5-dimethylbenzenesulfinate
CID 3310489
zinc bis(2,5-dimethylbenzenesulfinate)
CID 159031464
(3-chloro-4-methylphenyl)methanesulfinate
CID 23171950
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
2-[(R)-(2,5-dimethylphenyl)methylsulfinyl]pyridin-3-ol
CID 99642357
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methanesulfinate?
The IUPAC name of (2,5-dimethylphenyl)methanesulfinate (CID 57256835) is (2,5-dimethylphenyl)methanesulfinate.
What is the SMILES notation for (2,5-dimethylphenyl)methanesulfinate?
The canonical SMILES for (2,5-dimethylphenyl)methanesulfinate is Cc1ccc(C)c(CS(=O)[O-])c1.
What is the InChIKey of (2,5-dimethylphenyl)methanesulfinate?
The InChIKey is VPKGWCSWTFOPKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O2S/c1-7-3-4-8(2)9(5-7)6-12(10)11/h3-5H,6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of (2,5-dimethylphenyl)methanesulfinate?
(2,5-dimethylphenyl)methanesulfinate has a molecular weight of 183.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methanesulfinate is sourced from PubChem (CID 57256835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).