4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid

C13H20O2S — CID 174290006

IUPAC4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid
SMILESCCCC(C)(C)c1cc(S(=O)O)ccc1C
InChIInChI=1S/C13H20O2S/c1-5-8-13(3,4)12-9-11(16(14)15)7-6-10(12)2/h6-7,9H,5,8H2,1-4H3,(H,14,15)
InChIKeyPWGFLKBQGQOAHX-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.65
Rot. Bonds4

About 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid

4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid (PubChem CID 174290006) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid.

Molecular Properties

Compound Name4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid
PubChem CID174290006
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid
SMILESCCCC(C)(C)c1cc(S(=O)O)ccc1C
InChIInChI=1S/C13H20O2S/c1-5-8-13(3,4)12-9-11(16(14)15)7-6-10(12)2/h6-7,9H,5,8H2,1-4H3,(H,14,15)
InChIKeyPWGFLKBQGQOAHX-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid
CID 167093200
CID 174136543
CID 174136543
4-(pentylamino)benzenesulfinic acid
CID 68856281
2,6-bis(2-methylpentan-2-yl)phenol
CID 19809768
4-[4-hydroxy-2-methyl-5-(2-methylpentan-2-yl)phenyl]sulfanyl-5-methyl-2-(2-methylpentan-2-yl)phenol
CID 71344374
2-ethyl-6-(2-methylpentan-2-yl)phenol
CID 154203714
N,3-dimethyl-6-(2-methylpentan-2-yl)-2-thionitrosoaniline
CID 154986958
4-fluoro-2-(2-methylpentan-2-yl)phenol
CID 87577772
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
4-amino-3-pentylbenzenesulfinic acid
CID 174393262
4-methyl-3-(trifluoromethyl)benzenesulfinyl chloride
CID 89299042
2,4-difluoro-1-(2-methylpentan-2-yl)benzene
CID 126704363

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid?
The IUPAC name of 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid (CID 174290006) is 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid.
What is the SMILES notation for 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid?
The canonical SMILES for 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid is CCCC(C)(C)c1cc(S(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid?
The InChIKey is PWGFLKBQGQOAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-5-8-13(3,4)12-9-11(16(14)15)7-6-10(12)2/h6-7,9H,5,8H2,1-4H3,(H,14,15).
What are the key properties of 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid?
4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid has a molecular weight of 240.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid is sourced from PubChem (CID 174290006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).