3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid

C10H15NO4S — CID 23091822

IUPAC3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid
SMILESCc1cccc(N)c1CC(O)CS(=O)(=O)O
InChIInChI=1S/C10H15NO4S/c1-7-3-2-4-10(11)9(7)5-8(12)6-16(13,14)15/h2-4,8,12H,5-6,11H2,1H3,(H,13,14,15)
InChIKeyYEMCPFQYZKURNF-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.37
Rot. Bonds4

About 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid

3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid (PubChem CID 23091822) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid
PubChem CID23091822
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid
SMILESCc1cccc(N)c1CC(O)CS(=O)(=O)O
InChIInChI=1S/C10H15NO4S/c1-7-3-2-4-10(11)9(7)5-8(12)6-16(13,14)15/h2-4,8,12H,5-6,11H2,1H3,(H,13,14,15)
InChIKeyYEMCPFQYZKURNF-UHFFFAOYSA-N
XLogP0.37
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid (CID 23091822) is 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid is Cc1cccc(N)c1CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is YEMCPFQYZKURNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-7-3-2-4-10(11)9(7)5-8(12)6-16(13,14)15/h2-4,8,12H,5-6,11H2,1H3,(H,13,14,15).
What are the key properties of 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid?
3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 245.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-methylphenyl)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 23091822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).