1-(4-methylphenyl)ethanesulfinic acid

C9H12O2S — CID 57234781

IUPAC1-(4-methylphenyl)ethanesulfinic acid
SMILESCc1ccc(C(C)S(=O)O)cc1
InChIInChI=1S/C9H12O2S/c1-7-3-5-9(6-4-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11)
InChIKeyCAYZIBTXLPHBLF-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.28
Rot. Bonds2

About 1-(4-methylphenyl)ethanesulfinic acid

1-(4-methylphenyl)ethanesulfinic acid (PubChem CID 57234781) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethanesulfinic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)ethanesulfinic acid
PubChem CID57234781
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-(4-methylphenyl)ethanesulfinic acid
SMILESCc1ccc(C(C)S(=O)O)cc1
InChIInChI=1S/C9H12O2S/c1-7-3-5-9(6-4-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11)
InChIKeyCAYZIBTXLPHBLF-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-methylphenyl)ethanesulfinic acid
CID 156519062
ethane;fluoro-(4-methylphenyl)methanesulfinic acid
CID 143524214
sulfino 2-(4-methylphenyl)propanoate
CID 91617236
[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite
CID 57252152
CID 158402729
CID 158402729
1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene
CID 67917263
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene
CID 166116462
2-(4-methylphenyl)propanoyl chloride
CID 14946079

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)ethanesulfinic acid?
The IUPAC name of 1-(4-methylphenyl)ethanesulfinic acid (CID 57234781) is 1-(4-methylphenyl)ethanesulfinic acid.
What is the SMILES notation for 1-(4-methylphenyl)ethanesulfinic acid?
The canonical SMILES for 1-(4-methylphenyl)ethanesulfinic acid is Cc1ccc(C(C)S(=O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)ethanesulfinic acid?
The InChIKey is CAYZIBTXLPHBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7-3-5-9(6-4-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11).
What are the key properties of 1-(4-methylphenyl)ethanesulfinic acid?
1-(4-methylphenyl)ethanesulfinic acid has a molecular weight of 184.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethanesulfinic acid is sourced from PubChem (CID 57234781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).