4-(3-methylbutan-2-yl)benzenesulfonic acid

C11H16O3S — CID 89242305

IUPAC4-(3-methylbutan-2-yl)benzenesulfonic acid
SMILESCC(C)C(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16O3S/c1-8(2)9(3)10-4-6-11(7-5-10)15(12,13)14/h4-9H,1-3H3,(H,12,13,14)
InChIKeyRNPKTAYJWNVVBM-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.69
Rot. Bonds3

About 4-(3-methylbutan-2-yl)benzenesulfonic acid

4-(3-methylbutan-2-yl)benzenesulfonic acid (PubChem CID 89242305) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-(3-methylbutan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-methylbutan-2-yl)benzenesulfonic acid
PubChem CID89242305
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-(3-methylbutan-2-yl)benzenesulfonic acid
SMILESCC(C)C(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16O3S/c1-8(2)9(3)10-4-6-11(7-5-10)15(12,13)14/h4-9H,1-3H3,(H,12,13,14)
InChIKeyRNPKTAYJWNVVBM-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(3-methylbutan-2-yl)benzenesulfonic acid (CID 89242305) is 4-(3-methylbutan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(3-methylbutan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(3-methylbutan-2-yl)benzenesulfonic acid is CC(C)C(C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(3-methylbutan-2-yl)benzenesulfonic acid?
The InChIKey is RNPKTAYJWNVVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-8(2)9(3)10-4-6-11(7-5-10)15(12,13)14/h4-9H,1-3H3,(H,12,13,14).
What are the key properties of 4-(3-methylbutan-2-yl)benzenesulfonic acid?
4-(3-methylbutan-2-yl)benzenesulfonic acid has a molecular weight of 228.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 89242305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).