sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate

C7H10NNaO4S — CID 175360315

IUPACsodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1(S(=O)(=O)[O-])C=CC=C(N)C1O.[Na+]
InChIInChI=1S/C7H11NO4S.Na/c1-7(13(10,11)12)4-2-3-5(8)6(7)9;/h2-4,6,9H,8H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyJVHOWRDTIAQPEL-UHFFFAOYSA-M
MW227.22 g/mol
LogP-3.93
Rot. Bonds1

About sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate

sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 175360315) has the molecular formula C7H10NNaO4S and a molecular weight of 227.22 g/mol. Its IUPAC name is sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
PubChem CID175360315
Molecular FormulaC7H10NNaO4S
Molecular Weight227.22 g/mol
Exact Mass227.02
IUPAC Namesodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1(S(=O)(=O)[O-])C=CC=C(N)C1O.[Na+]
InChIInChI=1S/C7H11NO4S.Na/c1-7(13(10,11)12)4-2-3-5(8)6(7)9;/h2-4,6,9H,8H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyJVHOWRDTIAQPEL-UHFFFAOYSA-M
XLogP-3.93
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-3.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate (CID 175360315) is sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate is CC1(S(=O)(=O)[O-])C=CC=C(N)C1O.[Na+].
What is the InChIKey of sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is JVHOWRDTIAQPEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11NO4S.Na/c1-7(13(10,11)12)4-2-3-5(8)6(7)9;/h2-4,6,9H,8H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate?
sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 227.22 g/mol, XLogP of -3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 175360315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).