1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid

C7H10ClNO3S — CID 88661137

IUPAC1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC(Cl)=CC(N)(S(=O)(=O)O)C1
InChIInChI=1S/C7H10ClNO3S/c1-5-2-6(8)4-7(9,3-5)13(10,11)12/h2,4H,3,9H2,1H3,(H,10,11,12)
InChIKeyMHAXWAGSUBZFQM-UHFFFAOYSA-N
MW223.68 g/mol
LogP1.00
Rot. Bonds1

About 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid

1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88661137) has the molecular formula C7H10ClNO3S and a molecular weight of 223.68 g/mol. Its IUPAC name is 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88661137
Molecular FormulaC7H10ClNO3S
Molecular Weight223.68 g/mol
Exact Mass223.01
IUPAC Name1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CC(Cl)=CC(N)(S(=O)(=O)O)C1
InChIInChI=1S/C7H10ClNO3S/c1-5-2-6(8)4-7(9,3-5)13(10,11)12/h2,4H,3,9H2,1H3,(H,10,11,12)
InChIKeyMHAXWAGSUBZFQM-UHFFFAOYSA-N
XLogP1.00
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 51.00
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 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 88661137) is 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CC(Cl)=CC(N)(S(=O)(=O)O)C1.
What is the InChIKey of 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is MHAXWAGSUBZFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3S/c1-5-2-6(8)4-7(9,3-5)13(10,11)12/h2,4H,3,9H2,1H3,(H,10,11,12).
What are the key properties of 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid?
1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 223.68 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88661137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).