2,3,5,6-tetramethylbenzenesulfinic acid

C10H14O2S — CID 2442988

IUPAC2,3,5,6-tetramethylbenzenesulfinic acid
SMILESCc1cc(C)c(C)c(S(=O)O)c1C
InChIInChI=1S/C10H14O2S/c1-6-5-7(2)9(4)10(8(6)3)13(11)12/h5H,1-4H3,(H,11,12)
InChIKeyXCIGFRWYJNLLQP-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.50
Rot. Bonds1

About 2,3,5,6-tetramethylbenzenesulfinic acid

2,3,5,6-tetramethylbenzenesulfinic acid (PubChem CID 2442988) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2,3,5,6-tetramethylbenzenesulfinic acid.

Molecular Properties

Compound Name2,3,5,6-tetramethylbenzenesulfinic acid
PubChem CID2442988
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2,3,5,6-tetramethylbenzenesulfinic acid
SMILESCc1cc(C)c(C)c(S(=O)O)c1C
InChIInChI=1S/C10H14O2S/c1-6-5-7(2)9(4)10(8(6)3)13(11)12/h5H,1-4H3,(H,11,12)
InChIKeyXCIGFRWYJNLLQP-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.50
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 2,3,5,6-tetramethylbenzenesulfinic acid?
The IUPAC name of 2,3,5,6-tetramethylbenzenesulfinic acid (CID 2442988) is 2,3,5,6-tetramethylbenzenesulfinic acid.
What is the SMILES notation for 2,3,5,6-tetramethylbenzenesulfinic acid?
The canonical SMILES for 2,3,5,6-tetramethylbenzenesulfinic acid is Cc1cc(C)c(C)c(S(=O)O)c1C.
What is the InChIKey of 2,3,5,6-tetramethylbenzenesulfinic acid?
The InChIKey is XCIGFRWYJNLLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-6-5-7(2)9(4)10(8(6)3)13(11)12/h5H,1-4H3,(H,11,12).
What are the key properties of 2,3,5,6-tetramethylbenzenesulfinic acid?
2,3,5,6-tetramethylbenzenesulfinic acid has a molecular weight of 198.29 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethylbenzenesulfinic acid is sourced from PubChem (CID 2442988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).