5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid

C9H13NO5S — CID 157384160

IUPAC5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=C(S(=O)(=O)O)C1(C)N
InChIInChI=1S/C9H13NO5S/c1-5-6(8(11)12)3-4-7(9(5,2)10)16(13,14)15/h3-5H,10H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyDIUBGJWRQGZPBH-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.14
Rot. Bonds2

About 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid

5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 157384160) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID157384160
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=C(S(=O)(=O)O)C1(C)N
InChIInChI=1S/C9H13NO5S/c1-5-6(8(11)12)3-4-7(9(5,2)10)16(13,14)15/h3-5H,10H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyDIUBGJWRQGZPBH-UHFFFAOYSA-N
XLogP0.14
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid (CID 157384160) is 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid is CC1C(C(=O)O)=CC=C(S(=O)(=O)O)C1(C)N.
What is the InChIKey of 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is DIUBGJWRQGZPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-5-6(8(11)12)3-4-7(9(5,2)10)16(13,14)15/h3-5H,10H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid?
5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5,6-dimethyl-4-sulfocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 157384160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).