1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid

C7H11NO4S — CID 154183055

IUPAC1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCOC1C=CC=CC1(N)S(=O)(=O)O
InChIInChI=1S/C7H11NO4S/c1-12-6-4-2-3-5-7(6,8)13(9,10)11/h2-6H,8H2,1H3,(H,9,10,11)
InChIKeyDGHMJWUMYWHPPS-UHFFFAOYSA-N
MW205.24 g/mol
LogP-0.33
Rot. Bonds2

About 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid

1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 154183055) has the molecular formula C7H11NO4S and a molecular weight of 205.24 g/mol. Its IUPAC name is 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
PubChem CID154183055
Molecular FormulaC7H11NO4S
Molecular Weight205.24 g/mol
Exact Mass205.04
IUPAC Name1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCOC1C=CC=CC1(N)S(=O)(=O)O
InChIInChI=1S/C7H11NO4S/c1-12-6-4-2-3-5-7(6,8)13(9,10)11/h2-6H,8H2,1H3,(H,9,10,11)
InChIKeyDGHMJWUMYWHPPS-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 172830707
CID 172830707
1-amino-6-methoxycyclohexa-2,4-dien-1-ol
CID 174471508
1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid
CID 19774500
1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 139649140
(1S)-1-ethyl-6-methoxycyclohexa-2,4-dien-1-amine
CID 175591671
acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid
CID 87799058
1,6-diamino-N,N-dimethylcyclohexa-2,4-diene-1-sulfonamide
CID 152748480
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
1-ethyl-6-methoxycyclohexa-2,4-dien-1-ol
CID 70477137
6-amino-6-[(2-bromoacetyl)amino]cyclohexa-2,4-diene-1-sulfonic acid
CID 88778195
1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 139603557
6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 175832316

Frequently Asked Questions

What is the IUPAC name of 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid (CID 154183055) is 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid is COC1C=CC=CC1(N)S(=O)(=O)O.
What is the InChIKey of 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is DGHMJWUMYWHPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-12-6-4-2-3-5-7(6,8)13(9,10)11/h2-6H,8H2,1H3,(H,9,10,11).
What are the key properties of 1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid?
1-amino-6-methoxycyclohexa-2,4-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-6-methoxycyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 154183055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).