sodium 2-amino-3,5-dimethylbenzenesulfonate

C8H10NNaO3S — CID 23684908

IUPACsodium 2-amino-3,5-dimethylbenzenesulfonate
SMILESCc1cc(C)c(N)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H11NO3S.Na/c1-5-3-6(2)8(9)7(4-5)13(10,11)12;/h3-4H,9H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyZTJNNZNTRJTRMP-UHFFFAOYSA-M
MW223.23 g/mol
LogP-2.21
Rot. Bonds1

About sodium 2-amino-3,5-dimethylbenzenesulfonate

sodium 2-amino-3,5-dimethylbenzenesulfonate (PubChem CID 23684908) has the molecular formula C8H10NNaO3S and a molecular weight of 223.23 g/mol. Its IUPAC name is sodium 2-amino-3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-amino-3,5-dimethylbenzenesulfonate
PubChem CID23684908
Molecular FormulaC8H10NNaO3S
Molecular Weight223.23 g/mol
Exact Mass223.03
IUPAC Namesodium 2-amino-3,5-dimethylbenzenesulfonate
SMILESCc1cc(C)c(N)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H11NO3S.Na/c1-5-3-6(2)8(9)7(4-5)13(10,11)12;/h3-4H,9H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyZTJNNZNTRJTRMP-UHFFFAOYSA-M
XLogP-2.21
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-3,5-dimethylbenzenesulfonate?
The IUPAC name of sodium 2-amino-3,5-dimethylbenzenesulfonate (CID 23684908) is sodium 2-amino-3,5-dimethylbenzenesulfonate.
What is the SMILES notation for sodium 2-amino-3,5-dimethylbenzenesulfonate?
The canonical SMILES for sodium 2-amino-3,5-dimethylbenzenesulfonate is Cc1cc(C)c(N)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-amino-3,5-dimethylbenzenesulfonate?
The InChIKey is ZTJNNZNTRJTRMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3S.Na/c1-5-3-6(2)8(9)7(4-5)13(10,11)12;/h3-4H,9H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-amino-3,5-dimethylbenzenesulfonate?
sodium 2-amino-3,5-dimethylbenzenesulfonate has a molecular weight of 223.23 g/mol, XLogP of -2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 23684908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).