5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide

C14H13NO4S — CID 21141747

IUPAC5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide
SMILESO=C(O)c1ccc(CSc2ccccc2)c([NH+]([O-])O)c1
InChIInChI=1S/C14H13NO4S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-20-12-4-2-1-3-5-12/h1-8,15,18H,9H2,(H,16,17)
InChIKeyWXDGLJUARJWQES-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.08
Rot. Bonds5

About 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide

5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide (PubChem CID 21141747) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide.

Molecular Properties

Compound Name5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide
PubChem CID21141747
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide
SMILESO=C(O)c1ccc(CSc2ccccc2)c([NH+]([O-])O)c1
InChIInChI=1S/C14H13NO4S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-20-12-4-2-1-3-5-12/h1-8,15,18H,9H2,(H,16,17)
InChIKeyWXDGLJUARJWQES-UHFFFAOYSA-N
XLogP2.08
TPSA85.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide?
The IUPAC name of 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide (CID 21141747) is 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide.
What is the SMILES notation for 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide?
The canonical SMILES for 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide is O=C(O)c1ccc(CSc2ccccc2)c([NH+]([O-])O)c1.
What is the InChIKey of 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide?
The InChIKey is WXDGLJUARJWQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-20-12-4-2-1-3-5-12/h1-8,15,18H,9H2,(H,16,17).
What are the key properties of 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide?
5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide has a molecular weight of 291.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxy-N-hydroxy-2-(phenylsulfanylmethyl)benzeneamine oxide is sourced from PubChem (CID 21141747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).