5-methyl-4-(methylamino)benzene-1,3-disulfonic acid

C8H11NO6S2 — CID 123727868

IUPAC5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
SMILESCNc1c(C)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H11NO6S2/c1-5-3-6(16(10,11)12)4-7(8(5)9-2)17(13,14)15/h3-4,9H,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyJVZAZMNWILFFRH-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.53
Rot. Bonds3

About 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid

5-methyl-4-(methylamino)benzene-1,3-disulfonic acid (PubChem CID 123727868) has the molecular formula C8H11NO6S2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
PubChem CID123727868
Molecular FormulaC8H11NO6S2
Molecular Weight281.31 g/mol
Exact Mass281.00
IUPAC Name5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
SMILESCNc1c(C)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H11NO6S2/c1-5-3-6(16(10,11)12)4-7(8(5)9-2)17(13,14)15/h3-4,9H,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyJVZAZMNWILFFRH-UHFFFAOYSA-N
XLogP0.53
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.53
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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Related Compounds

4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid
CID 14317961
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
4-methyl-2-(methylamino)benzene-1,3-disulfonic acid
CID 123853688
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
3,4,5-trimethylnaphthalene-2,7-disulfonic acid
CID 123315642
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
6-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 154105697
4-methylnaphthalene-2-sulfonic acid
CID 15706019
4-methyl-5-sulfinobenzene-1,3-disulfonic acid
CID 23591716

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid?
The IUPAC name of 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid (CID 123727868) is 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid?
The canonical SMILES for 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid is CNc1c(C)cc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid?
The InChIKey is JVZAZMNWILFFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6S2/c1-5-3-6(16(10,11)12)4-7(8(5)9-2)17(13,14)15/h3-4,9H,1-2H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid?
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid has a molecular weight of 281.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(methylamino)benzene-1,3-disulfonic acid is sourced from PubChem (CID 123727868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).