3-deuterio-4-methylbenzenesulfonic acid

C7H8O3S — CID 172744873

IUPAC3-deuterio-4-methylbenzenesulfonic acid
SMILES[2H]c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/i2D
InChIKeyJOXIMZWYDAKGHI-VMNATFBRSA-N
MW173.21 g/mol
LogP1.24
Rot. Bonds1

About 3-deuterio-4-methylbenzenesulfonic acid

3-deuterio-4-methylbenzenesulfonic acid (PubChem CID 172744873) has the molecular formula C7H8O3S and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-deuterio-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-deuterio-4-methylbenzenesulfonic acid
PubChem CID172744873
Molecular FormulaC7H8O3S
Molecular Weight173.21 g/mol
Exact Mass173.03
IUPAC Name3-deuterio-4-methylbenzenesulfonic acid
SMILES[2H]c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/i2D
InChIKeyJOXIMZWYDAKGHI-VMNATFBRSA-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 ≤ 500173.21
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 3-deuterio-4-methylbenzenesulfonic acid?
The IUPAC name of 3-deuterio-4-methylbenzenesulfonic acid (CID 172744873) is 3-deuterio-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-deuterio-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-deuterio-4-methylbenzenesulfonic acid is [2H]c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-deuterio-4-methylbenzenesulfonic acid?
The InChIKey is JOXIMZWYDAKGHI-VMNATFBRSA-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)/i2D.
What are the key properties of 3-deuterio-4-methylbenzenesulfonic acid?
3-deuterio-4-methylbenzenesulfonic acid has a molecular weight of 173.21 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 3-deuterio-4-methylbenzenesulfonic acid is sourced from PubChem (CID 172744873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).