2-(4-methylphenyl)propanoyl sulfite

C10H11O4S- — CID 91617235

IUPAC2-(4-methylphenyl)propanoyl sulfite
SMILESCc1ccc(C(C)C(=O)OS(=O)[O-])cc1
InChIInChI=1S/C10H12O4S/c1-7-3-5-9(6-4-7)8(2)10(11)14-15(12)13/h3-6,8H,1-2H3,(H,12,13)/p-1
InChIKeyHCAPMBBWRXUQEQ-UHFFFAOYSA-M
MW227.26 g/mol
LogP1.44
Rot. Bonds3

About 2-(4-methylphenyl)propanoyl sulfite

2-(4-methylphenyl)propanoyl sulfite (PubChem CID 91617235) has the molecular formula C10H11O4S- and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)propanoyl sulfite.

Molecular Properties

Compound Name2-(4-methylphenyl)propanoyl sulfite
PubChem CID91617235
Molecular FormulaC10H11O4S-
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name2-(4-methylphenyl)propanoyl sulfite
SMILESCc1ccc(C(C)C(=O)OS(=O)[O-])cc1
InChIInChI=1S/C10H12O4S/c1-7-3-5-9(6-4-7)8(2)10(11)14-15(12)13/h3-6,8H,1-2H3,(H,12,13)/p-1
InChIKeyHCAPMBBWRXUQEQ-UHFFFAOYSA-M
XLogP1.44
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)propanoyl sulfite 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

sulfino 2-(4-methylphenyl)propanoate
CID 91617236
acetyl 2-(4-methylphenyl)propanoate
CID 174752977
2-(4-methylphenyl)propanoyl chloride
CID 14946079
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
N-methyl-2-(4-methylphenyl)propanehydrazide
CID 116845714
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807
[(4-methylphenyl)-phosphonomethyl] sulfite
CID 57111583
1-(4-methylphenyl)ethanesulfinic acid
CID 57234781
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
[[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite
CID 57130890
ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate
CID 146342720

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)propanoyl sulfite?
The IUPAC name of 2-(4-methylphenyl)propanoyl sulfite (CID 91617235) is 2-(4-methylphenyl)propanoyl sulfite.
What is the SMILES notation for 2-(4-methylphenyl)propanoyl sulfite?
The canonical SMILES for 2-(4-methylphenyl)propanoyl sulfite is Cc1ccc(C(C)C(=O)OS(=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)propanoyl sulfite?
The InChIKey is HCAPMBBWRXUQEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S/c1-7-3-5-9(6-4-7)8(2)10(11)14-15(12)13/h3-6,8H,1-2H3,(H,12,13)/p-1.
What are the key properties of 2-(4-methylphenyl)propanoyl sulfite?
2-(4-methylphenyl)propanoyl sulfite has a molecular weight of 227.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)propanoyl sulfite is sourced from PubChem (CID 91617235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).