4-methylbenzenesulfonic acid

C7H8O3S — CID 6101

IUPAC4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyJOXIMZWYDAKGHI-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.24
Rot. Bonds1

About 4-methylbenzenesulfonic acid

4-methylbenzenesulfonic acid (PubChem CID 6101) has the molecular formula C7H8O3S and a molecular weight of 172.21 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid
PubChem CID6101
Molecular FormulaC7H8O3S
Molecular Weight172.21 g/mol
Exact Mass172.02
IUPAC Name4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyJOXIMZWYDAKGHI-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.24
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-methylbenzenesulfonic acid?
The IUPAC name of 4-methylbenzenesulfonic acid (CID 6101) is 4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-methylbenzenesulfonic acid?
The canonical SMILES for 4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid?
The InChIKey is JOXIMZWYDAKGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid?
4-methylbenzenesulfonic acid has a molecular weight of 172.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid is sourced from PubChem (CID 6101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).