3-propan-2-ylbenzenesulfonic acid

C9H12O3S — CID 14574325

IUPAC3-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H12O3S/c1-7(2)8-4-3-5-9(6-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)
InChIKeyLKZCORJDGGIJBV-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.06
Rot. Bonds2

About 3-propan-2-ylbenzenesulfonic acid

3-propan-2-ylbenzenesulfonic acid (PubChem CID 14574325) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name3-propan-2-ylbenzenesulfonic acid
PubChem CID14574325
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name3-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H12O3S/c1-7(2)8-4-3-5-9(6-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)
InChIKeyLKZCORJDGGIJBV-UHFFFAOYSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.06
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 3-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 3-propan-2-ylbenzenesulfonic acid (CID 14574325) is 3-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 3-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 3-propan-2-ylbenzenesulfonic acid is CC(C)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-propan-2-ylbenzenesulfonic acid?
The InChIKey is LKZCORJDGGIJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-7(2)8-4-3-5-9(6-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12).
What are the key properties of 3-propan-2-ylbenzenesulfonic acid?
3-propan-2-ylbenzenesulfonic acid has a molecular weight of 200.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 14574325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).