4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid

C15H17NO5S — CID 22146829

IUPAC4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid
SMILESCOc1cc(CCNc2ccc(S(=O)(=O)O)cc2)ccc1O
InChIInChI=1S/C15H17NO5S/c1-21-15-10-11(2-7-14(15)17)8-9-16-12-3-5-13(6-4-12)22(18,19)20/h2-7,10,16-17H,8-9H2,1H3,(H,18,19,20)
InChIKeyCUNCNSCNRQLYLR-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.30
Rot. Bonds6

About 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid

4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid (PubChem CID 22146829) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid
PubChem CID22146829
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid
SMILESCOc1cc(CCNc2ccc(S(=O)(=O)O)cc2)ccc1O
InChIInChI=1S/C15H17NO5S/c1-21-15-10-11(2-7-14(15)17)8-9-16-12-3-5-13(6-4-12)22(18,19)20/h2-7,10,16-17H,8-9H2,1H3,(H,18,19,20)
InChIKeyCUNCNSCNRQLYLR-UHFFFAOYSA-N
XLogP2.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid?
The IUPAC name of 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid (CID 22146829) is 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid?
The canonical SMILES for 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid is COc1cc(CCNc2ccc(S(=O)(=O)O)cc2)ccc1O.
What is the InChIKey of 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid?
The InChIKey is CUNCNSCNRQLYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-21-15-10-11(2-7-14(15)17)8-9-16-12-3-5-13(6-4-12)22(18,19)20/h2-7,10,16-17H,8-9H2,1H3,(H,18,19,20).
What are the key properties of 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid?
4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid has a molecular weight of 323.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]benzenesulfonic acid is sourced from PubChem (CID 22146829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).