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

C7H11NO4S — CID 88598414

IUPAC4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid
SMILESCOC1(N)C=CC(S(=O)(=O)O)=CC1
InChIInChI=1S/C7H11NO4S/c1-12-7(8)4-2-6(3-5-7)13(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11)
InChIKeyVHGAJAPBKMEFSI-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.02
Rot. Bonds2

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

4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 88598414) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid
PubChem CID88598414
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid
SMILESCOC1(N)C=CC(S(=O)(=O)O)=CC1
InChIInChI=1S/C7H11NO4S/c1-12-7(8)4-2-6(3-5-7)13(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11)
InChIKeyVHGAJAPBKMEFSI-UHFFFAOYSA-N
XLogP0.02
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid (CID 88598414) is 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid is COC1(N)C=CC(S(=O)(=O)O)=CC1.
What is the InChIKey of 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is VHGAJAPBKMEFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-12-7(8)4-2-6(3-5-7)13(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11).
What are the key properties of 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid?
4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 205.23 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 88598414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).