sulfino 2-(4-methylphenyl)propanoate

C10H12O4S — CID 91617236

IUPACsulfino 2-(4-methylphenyl)propanoate
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)
InChIKeyHCAPMBBWRXUQEQ-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.78
Rot. Bonds3

About sulfino 2-(4-methylphenyl)propanoate

sulfino 2-(4-methylphenyl)propanoate (PubChem CID 91617236) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is sulfino 2-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namesulfino 2-(4-methylphenyl)propanoate
PubChem CID91617236
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namesulfino 2-(4-methylphenyl)propanoate
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)
InChIKeyHCAPMBBWRXUQEQ-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)propanoyl sulfite
CID 91617235
acetyl 2-(4-methylphenyl)propanoate
CID 174752977
2-(4-methylphenyl)propanoyl chloride
CID 14946079
1-(4-methylphenyl)ethanesulfinic acid
CID 57234781
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
N-methyl-2-(4-methylphenyl)propanehydrazide
CID 116845714
[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite
CID 57252152
3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807
1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene
CID 166116462
1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate
CID 91410517
CID 158402729
CID 158402729

Frequently Asked Questions

What is the IUPAC name of sulfino 2-(4-methylphenyl)propanoate?
The IUPAC name of sulfino 2-(4-methylphenyl)propanoate (CID 91617236) is sulfino 2-(4-methylphenyl)propanoate.
What is the SMILES notation for sulfino 2-(4-methylphenyl)propanoate?
The canonical SMILES for sulfino 2-(4-methylphenyl)propanoate is Cc1ccc(C(C)C(=O)OS(=O)O)cc1.
What is the InChIKey of sulfino 2-(4-methylphenyl)propanoate?
The InChIKey is HCAPMBBWRXUQEQ-UHFFFAOYSA-N. 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).
What are the key properties of sulfino 2-(4-methylphenyl)propanoate?
sulfino 2-(4-methylphenyl)propanoate has a molecular weight of 228.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfino 2-(4-methylphenyl)propanoate is sourced from PubChem (CID 91617236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).