4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid

C14H15NO6S2 — CID 87416510

IUPAC4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid
SMILESCc1ccccc1NCc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C14H15NO6S2/c1-10-4-2-3-5-13(10)15-9-11-6-7-12(22(16,17)18)8-14(11)23(19,20)21/h2-8,15H,9H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyGJUWIUDZBRYLTB-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.10
Rot. Bonds5

About 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid

4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid (PubChem CID 87416510) has the molecular formula C14H15NO6S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid
PubChem CID87416510
Molecular FormulaC14H15NO6S2
Molecular Weight357.41 g/mol
Exact Mass357.03
IUPAC Name4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid
SMILESCc1ccccc1NCc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C14H15NO6S2/c1-10-4-2-3-5-13(10)15-9-11-6-7-12(22(16,17)18)8-14(11)23(19,20)21/h2-8,15H,9H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyGJUWIUDZBRYLTB-UHFFFAOYSA-N
XLogP2.10
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid (CID 87416510) is 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid is Cc1ccccc1NCc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid?
The InChIKey is GJUWIUDZBRYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S2/c1-10-4-2-3-5-13(10)15-9-11-6-7-12(22(16,17)18)8-14(11)23(19,20)21/h2-8,15H,9H2,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid?
4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid has a molecular weight of 357.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 87416510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).