4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid

C11H17NO3S — CID 59728701

IUPAC4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid
SMILESCc1c(C)c(S(=O)(=O)O)c(C)c(C)c1CN
InChIInChI=1S/C11H17NO3S/c1-6-8(3)11(16(13,14)15)9(4)7(2)10(6)5-12/h5,12H2,1-4H3,(H,13,14,15)
InChIKeyPAQKXZPKHXNQMO-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.63
Rot. Bonds2

About 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid

4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid (PubChem CID 59728701) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid
PubChem CID59728701
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid
SMILESCc1c(C)c(S(=O)(=O)O)c(C)c(C)c1CN
InChIInChI=1S/C11H17NO3S/c1-6-8(3)11(16(13,14)15)9(4)7(2)10(6)5-12/h5,12H2,1-4H3,(H,13,14,15)
InChIKeyPAQKXZPKHXNQMO-UHFFFAOYSA-N
XLogP1.63
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid?
The IUPAC name of 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid (CID 59728701) is 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid.
What is the SMILES notation for 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid?
The canonical SMILES for 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid is Cc1c(C)c(S(=O)(=O)O)c(C)c(C)c1CN.
What is the InChIKey of 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid?
The InChIKey is PAQKXZPKHXNQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-6-8(3)11(16(13,14)15)9(4)7(2)10(6)5-12/h5,12H2,1-4H3,(H,13,14,15).
What are the key properties of 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid?
4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid has a molecular weight of 243.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid is sourced from PubChem (CID 59728701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).