2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride

C11H23ClN2O3S — CID 173034750

IUPAC2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
SMILESCNC.CNC.Cc1ccccc1S(=O)(=O)O.Cl
InChIInChI=1S/C7H8O3S.2C2H7N.ClH/c1-6-4-2-3-5-7(6)11(8,9)10;2*1-3-2;/h2-5H,1H3,(H,8,9,10);2*3H,1-2H3;1H
InChIKeyARNSXAVLPQUVNT-UHFFFAOYSA-N
MW298.84 g/mol
LogP1.33
Rot. Bonds1

About 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride

2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride (PubChem CID 173034750) has the molecular formula C11H23ClN2O3S and a molecular weight of 298.84 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
PubChem CID173034750
Molecular FormulaC11H23ClN2O3S
Molecular Weight298.84 g/mol
Exact Mass298.11
IUPAC Name2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
SMILESCNC.CNC.Cc1ccccc1S(=O)(=O)O.Cl
InChIInChI=1S/C7H8O3S.2C2H7N.ClH/c1-6-4-2-3-5-7(6)11(8,9)10;2*1-3-2;/h2-5H,1H3,(H,8,9,10);2*3H,1-2H3;1H
InChIKeyARNSXAVLPQUVNT-UHFFFAOYSA-N
XLogP1.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride?
The IUPAC name of 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride (CID 173034750) is 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride.
What is the SMILES notation for 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride?
The canonical SMILES for 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride is CNC.CNC.Cc1ccccc1S(=O)(=O)O.Cl.
What is the InChIKey of 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride?
The InChIKey is ARNSXAVLPQUVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.2C2H7N.ClH/c1-6-4-2-3-5-7(6)11(8,9)10;2*1-3-2;/h2-5H,1H3,(H,8,9,10);2*3H,1-2H3;1H.
What are the key properties of 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride?
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride has a molecular weight of 298.84 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride is sourced from PubChem (CID 173034750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).