2-(3,5-dimethylphenyl)ethanesulfinate

C10H13O2S- — CID 91365938

IUPAC2-(3,5-dimethylphenyl)ethanesulfinate
SMILESCc1cc(C)cc(CCS(=O)[O-])c1
InChIInChI=1S/C10H14O2S/c1-8-5-9(2)7-10(6-8)3-4-13(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)/p-1
InChIKeyYROKILLGCZPGBU-UHFFFAOYSA-M
MW197.28 g/mol
LogP1.73
Rot. Bonds3

About 2-(3,5-dimethylphenyl)ethanesulfinate

2-(3,5-dimethylphenyl)ethanesulfinate (PubChem CID 91365938) has the molecular formula C10H13O2S- and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)ethanesulfinate.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)ethanesulfinate
PubChem CID91365938
Molecular FormulaC10H13O2S-
Molecular Weight197.28 g/mol
Exact Mass197.06
IUPAC Name2-(3,5-dimethylphenyl)ethanesulfinate
SMILESCc1cc(C)cc(CCS(=O)[O-])c1
InChIInChI=1S/C10H14O2S/c1-8-5-9(2)7-10(6-8)3-4-13(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)/p-1
InChIKeyYROKILLGCZPGBU-UHFFFAOYSA-M
XLogP1.73
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.73
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-phenylethanesulfinate
CID 23702947
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
1,3-bis(3,5-dimethylphenyl)propan-1-one
CID 24726508
1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene
CID 157122355
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
1-(2-methoxyethyl)-3,5-dimethylbenzene
CID 145478416
(3,5-dimethylphenyl)methanesulfonate
CID 7567768
2-(3,5-dimethylphenyl)ethyl-difluorosilane
CID 123598242
2-(3,5-dimethylphenyl)ethylhydrazine
CID 53402680
2-(1,3-dimethylpyrrol-2-yl)ethanesulfinate
CID 66972788
2-(2-fluoro-3-methylphenyl)ethanesulfinate
CID 67547054
1-fluoro-3-methyl-5-[(sulfinatoamino)methyl]benzene
CID 118932822

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)ethanesulfinate?
The IUPAC name of 2-(3,5-dimethylphenyl)ethanesulfinate (CID 91365938) is 2-(3,5-dimethylphenyl)ethanesulfinate.
What is the SMILES notation for 2-(3,5-dimethylphenyl)ethanesulfinate?
The canonical SMILES for 2-(3,5-dimethylphenyl)ethanesulfinate is Cc1cc(C)cc(CCS(=O)[O-])c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)ethanesulfinate?
The InChIKey is YROKILLGCZPGBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O2S/c1-8-5-9(2)7-10(6-8)3-4-13(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 2-(3,5-dimethylphenyl)ethanesulfinate?
2-(3,5-dimethylphenyl)ethanesulfinate has a molecular weight of 197.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)ethanesulfinate is sourced from PubChem (CID 91365938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).