3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid

C11H15NO6S — CID 134461882

IUPAC3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid
SMILESCc1cc(C(N)=O)cc(O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C11H15NO6S/c1-7-5-8(11(12)14)6-9(13)10(7)18-3-2-4-19(15,16)17/h5-6,13H,2-4H2,1H3,(H2,12,14)(H,15,16,17)
InChIKeyDBDAGZHACCDSGM-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.46
Rot. Bonds6

About 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid

3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid (PubChem CID 134461882) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid
PubChem CID134461882
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid
SMILESCc1cc(C(N)=O)cc(O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C11H15NO6S/c1-7-5-8(11(12)14)6-9(13)10(7)18-3-2-4-19(15,16)17/h5-6,13H,2-4H2,1H3,(H2,12,14)(H,15,16,17)
InChIKeyDBDAGZHACCDSGM-UHFFFAOYSA-N
XLogP0.46
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid (CID 134461882) is 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid is Cc1cc(C(N)=O)cc(O)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid?
The InChIKey is DBDAGZHACCDSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-7-5-8(11(12)14)6-9(13)10(7)18-3-2-4-19(15,16)17/h5-6,13H,2-4H2,1H3,(H2,12,14)(H,15,16,17).
What are the key properties of 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid?
3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid has a molecular weight of 289.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyl-2-hydroxy-6-methylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 134461882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).