1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid

C7H11NO4S — CID 19774500

IUPAC1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid
SMILESCOC1C=CC(N)(S(=O)(=O)O)C=C1
InChIInChI=1S/C7H11NO4S/c1-12-6-2-4-7(8,5-3-6)13(9,10)11/h2-6H,8H2,1H3,(H,9,10,11)
InChIKeyUMKDAQIYYMZNCX-UHFFFAOYSA-N
MW205.24 g/mol
LogP-0.33
Rot. Bonds2

About 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid

1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid (PubChem CID 19774500) has the molecular formula C7H11NO4S and a molecular weight of 205.24 g/mol. Its IUPAC name is 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid
PubChem CID19774500
Molecular FormulaC7H11NO4S
Molecular Weight205.24 g/mol
Exact Mass205.04
IUPAC Name1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid
SMILESCOC1C=CC(N)(S(=O)(=O)O)C=C1
InChIInChI=1S/C7H11NO4S/c1-12-6-2-4-7(8,5-3-6)13(9,10)11/h2-6H,8H2,1H3,(H,9,10,11)
InChIKeyUMKDAQIYYMZNCX-UHFFFAOYSA-N
XLogP-0.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 154183055
1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid
CID 174565721
1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 139649140
CID 172830707
CID 172830707
4-methoxycyclohexa-2,5-dien-1-one
CID 12917213
1-hydroxy-3-methoxycyclobutane-1-sulfonic acid
CID 106823094
1-amino-6-methoxycyclohexa-2,4-dien-1-ol
CID 174471508
ethane;sulfamic acid
CID 172846940
(2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol
CID 11957863
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
(1S)-1-ethyl-6-methoxycyclohexa-2,4-dien-1-amine
CID 175591671
(2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11018186

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid?
The IUPAC name of 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid (CID 19774500) is 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid.
What is the SMILES notation for 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid?
The canonical SMILES for 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid is COC1C=CC(N)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid?
The InChIKey is UMKDAQIYYMZNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-12-6-2-4-7(8,5-3-6)13(9,10)11/h2-6H,8H2,1H3,(H,9,10,11).
What are the key properties of 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid?
1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid has a molecular weight of 205.24 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid is sourced from PubChem (CID 19774500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).