2,4,6-triethylbenzenesulfinic acid

C12H18O2S — CID 21257200

IUPAC2,4,6-triethylbenzenesulfinic acid
SMILESCCc1cc(CC)c(S(=O)O)c(CC)c1
InChIInChI=1S/C12H18O2S/c1-4-9-7-10(5-2)12(15(13)14)11(6-3)8-9/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyTZSXNOJOZIODBO-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.95
Rot. Bonds4

About 2,4,6-triethylbenzenesulfinic acid

2,4,6-triethylbenzenesulfinic acid (PubChem CID 21257200) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2,4,6-triethylbenzenesulfinic acid.

Molecular Properties

Compound Name2,4,6-triethylbenzenesulfinic acid
PubChem CID21257200
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2,4,6-triethylbenzenesulfinic acid
SMILESCCc1cc(CC)c(S(=O)O)c(CC)c1
InChIInChI=1S/C12H18O2S/c1-4-9-7-10(5-2)12(15(13)14)11(6-3)8-9/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyTZSXNOJOZIODBO-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triethylbenzenesulfinic acid?
The IUPAC name of 2,4,6-triethylbenzenesulfinic acid (CID 21257200) is 2,4,6-triethylbenzenesulfinic acid.
What is the SMILES notation for 2,4,6-triethylbenzenesulfinic acid?
The canonical SMILES for 2,4,6-triethylbenzenesulfinic acid is CCc1cc(CC)c(S(=O)O)c(CC)c1.
What is the InChIKey of 2,4,6-triethylbenzenesulfinic acid?
The InChIKey is TZSXNOJOZIODBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-4-9-7-10(5-2)12(15(13)14)11(6-3)8-9/h7-8H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2,4,6-triethylbenzenesulfinic acid?
2,4,6-triethylbenzenesulfinic acid has a molecular weight of 226.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triethylbenzenesulfinic acid is sourced from PubChem (CID 21257200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).