[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid

C8H11NO5S — CID 83291612

IUPAC[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid
SMILESO=S(=O)(O)CNCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO5S/c10-7-2-1-6(3-8(7)11)4-9-5-15(12,13)14/h1-3,9-11H,4-5H2,(H,12,13,14)
InChIKeyJPYJUDSKOWKEQH-UHFFFAOYSA-N
MW233.24 g/mol
LogP0.03
Rot. Bonds4

About [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid

[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid (PubChem CID 83291612) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid.

Molecular Properties

Compound Name[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid
PubChem CID83291612
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid
SMILESO=S(=O)(O)CNCc1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO5S/c10-7-2-1-6(3-8(7)11)4-9-5-15(12,13)14/h1-3,9-11H,4-5H2,(H,12,13,14)
InChIKeyJPYJUDSKOWKEQH-UHFFFAOYSA-N
XLogP0.03
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol
CID 175227935
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391

Frequently Asked Questions

What is the IUPAC name of [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid?
The IUPAC name of [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid (CID 83291612) is [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid.
What is the SMILES notation for [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid?
The canonical SMILES for [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid is O=S(=O)(O)CNCc1ccc(O)c(O)c1.
What is the InChIKey of [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid?
The InChIKey is JPYJUDSKOWKEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c10-7-2-1-6(3-8(7)11)4-9-5-15(12,13)14/h1-3,9-11H,4-5H2,(H,12,13,14).
What are the key properties of [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid?
[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid has a molecular weight of 233.24 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid is sourced from PubChem (CID 83291612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).