2-hydroxybenzenesulfonic acid;N-methylmethanamine

C8H13NO4S — CID 87510356

IUPAC2-hydroxybenzenesulfonic acid;N-methylmethanamine
SMILESCNC.O=S(=O)(O)c1ccccc1O
InChIInChI=1S/C6H6O4S.C2H7N/c7-5-3-1-2-4-6(5)11(8,9)10;1-3-2/h1-4,7H,(H,8,9,10);3H,1-2H3
InChIKeyYLWQKNAWBKZKTG-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.47
Rot. Bonds1

About 2-hydroxybenzenesulfonic acid;N-methylmethanamine

2-hydroxybenzenesulfonic acid;N-methylmethanamine (PubChem CID 87510356) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-hydroxybenzenesulfonic acid;N-methylmethanamine.

Molecular Properties

Compound Name2-hydroxybenzenesulfonic acid;N-methylmethanamine
PubChem CID87510356
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name2-hydroxybenzenesulfonic acid;N-methylmethanamine
SMILESCNC.O=S(=O)(O)c1ccccc1O
InChIInChI=1S/C6H6O4S.C2H7N/c7-5-3-1-2-4-6(5)11(8,9)10;1-3-2/h1-4,7H,(H,8,9,10);3H,1-2H3
InChIKeyYLWQKNAWBKZKTG-UHFFFAOYSA-N
XLogP0.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.47
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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Related Compounds

2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
CID 87858666
2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole
CID 87096164
2-hydroxybenzenesulfonic acid;styrene
CID 175395013
3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid
CID 174539210
2-chloroacetamide;2-hydroxybenzenesulfonic acid;zinc
CID 87920625
2-methylbenzenesulfonic acid
CID 6925
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-(propan-2-ylsulfonimidoyl)phenol
CID 130034492

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzenesulfonic acid;N-methylmethanamine?
The IUPAC name of 2-hydroxybenzenesulfonic acid;N-methylmethanamine (CID 87510356) is 2-hydroxybenzenesulfonic acid;N-methylmethanamine.
What is the SMILES notation for 2-hydroxybenzenesulfonic acid;N-methylmethanamine?
The canonical SMILES for 2-hydroxybenzenesulfonic acid;N-methylmethanamine is CNC.O=S(=O)(O)c1ccccc1O.
What is the InChIKey of 2-hydroxybenzenesulfonic acid;N-methylmethanamine?
The InChIKey is YLWQKNAWBKZKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.C2H7N/c7-5-3-1-2-4-6(5)11(8,9)10;1-3-2/h1-4,7H,(H,8,9,10);3H,1-2H3.
What are the key properties of 2-hydroxybenzenesulfonic acid;N-methylmethanamine?
2-hydroxybenzenesulfonic acid;N-methylmethanamine has a molecular weight of 219.26 g/mol, XLogP of 0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzenesulfonic acid;N-methylmethanamine is sourced from PubChem (CID 87510356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).