5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid

C11H16O3S — CID 59289695

IUPAC5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid
SMILESCc1cc(C(C)(C)C)cc(S(=O)O)c1O
InChIInChI=1S/C11H16O3S/c1-7-5-8(11(2,3)4)6-9(10(7)12)15(13)14/h5-6,12H,1-4H3,(H,13,14)
InChIKeyAAEDYLYNWCESQF-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.58
Rot. Bonds1

About 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid

5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid (PubChem CID 59289695) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid.

Molecular Properties

Compound Name5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid
PubChem CID59289695
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid
SMILESCc1cc(C(C)(C)C)cc(S(=O)O)c1O
InChIInChI=1S/C11H16O3S/c1-7-5-8(11(2,3)4)6-9(10(7)12)15(13)14/h5-6,12H,1-4H3,(H,13,14)
InChIKeyAAEDYLYNWCESQF-UHFFFAOYSA-N
XLogP2.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid?
The IUPAC name of 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid (CID 59289695) is 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid.
What is the SMILES notation for 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid?
The canonical SMILES for 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid is Cc1cc(C(C)(C)C)cc(S(=O)O)c1O.
What is the InChIKey of 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid?
The InChIKey is AAEDYLYNWCESQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-7-5-8(11(2,3)4)6-9(10(7)12)15(13)14/h5-6,12H,1-4H3,(H,13,14).
What are the key properties of 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid?
5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid has a molecular weight of 228.31 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid is sourced from PubChem (CID 59289695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).