(3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid

C7H11NO3S — CID 126547368

IUPAC(3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESC[C@H]1C=C(S(=O)(=O)O)C=CC1N
InChIInChI=1S/C7H11NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-5,7H,8H2,1H3,(H,9,10,11)/t5-,7?/m0/s1
InChIKeyHAJCHFKGKLALJP-DSEUIKHZSA-N
MW189.24 g/mol
LogP0.29
Rot. Bonds1

About (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid

(3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 126547368) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID126547368
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESC[C@H]1C=C(S(=O)(=O)O)C=CC1N
InChIInChI=1S/C7H11NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-5,7H,8H2,1H3,(H,9,10,11)/t5-,7?/m0/s1
InChIKeyHAJCHFKGKLALJP-DSEUIKHZSA-N
XLogP0.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.29
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 (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid (CID 126547368) is (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid is C[C@H]1C=C(S(=O)(=O)O)C=CC1N.
What is the InChIKey of (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is HAJCHFKGKLALJP-DSEUIKHZSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-5,7H,8H2,1H3,(H,9,10,11)/t5-,7?/m0/s1.
What are the key properties of (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
(3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 189.24 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-methylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 126547368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).