2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate

C9H13NO4S — CID 139207059

IUPAC2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate
SMILESO=S(=O)([O-])CC[NH2+]Cc1ccccc1O
InChIInChI=1S/C9H13NO4S/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,10-11H,5-7H2,(H,12,13,14)
InChIKeyIFZWFHPLZJMSMU-UHFFFAOYSA-N
MW231.27 g/mol
LogP-1.00
Rot. Bonds5

About 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate

2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate (PubChem CID 139207059) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate
PubChem CID139207059
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate
SMILESO=S(=O)([O-])CC[NH2+]Cc1ccccc1O
InChIInChI=1S/C9H13NO4S/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,10-11H,5-7H2,(H,12,13,14)
InChIKeyIFZWFHPLZJMSMU-UHFFFAOYSA-N
XLogP-1.00
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[2-hydroxybenzyl]amine
CID 230856
2-[(Butylamino)methyl]phenol
CID 487839
2-((Phenethylamino)methyl)phenol
CID 278475
N,N'-Bis-(2-hydroxybenzyl)-hexamethylenediamine
CID 1957305
2-[[3-[(2-Hydroxyphenyl)methylamino]propylamino]methyl]phenol
CID 2283723
2-[2-[(2-Hydroxyphenyl)methylamino]ethyl]phenol
CID 59917207
(((2-Aminoethyl)amino)methyl)phenol
CID 3033857
2-Cyclohexylaminomethyl-phenol
CID 408357
Benzenemethanamine, 2-hydroxy-N-methyl-
CID 143701
Phenol, 2,2'-[1,4-butanediylbis(iminomethylene)]bis-
CID 12049163
2-[[5-[(2-Hydroxyphenyl)methylamino]pentylamino]methyl]phenol
CID 16078837
N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide
CID 44602031

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate?
The IUPAC name of 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate (CID 139207059) is 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate?
The canonical SMILES for 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate is O=S(=O)([O-])CC[NH2+]Cc1ccccc1O.
What is the InChIKey of 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate?
The InChIKey is IFZWFHPLZJMSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,10-11H,5-7H2,(H,12,13,14).
What are the key properties of 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate?
2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate has a molecular weight of 231.27 g/mol, XLogP of -1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methylazaniumyl]ethanesulfonate is sourced from PubChem (CID 139207059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).