4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid

C16H13NO4S — CID 58283539

IUPAC4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid
SMILESC/C(=N\O)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H13NO4S/c1-10(17-21)15(18)11-2-6-13(7-3-11)22-14-8-4-12(5-9-14)16(19)20/h2-9,21H,1H3,(H,19,20)/b17-10+
InChIKeyBBASEKHCWSHGQP-LICLKQGHSA-N
MW315.35 g/mol
LogP3.57
Rot. Bonds5

About 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid

4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid (PubChem CID 58283539) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid
PubChem CID58283539
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid
SMILESC/C(=N\O)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H13NO4S/c1-10(17-21)15(18)11-2-6-13(7-3-11)22-14-8-4-12(5-9-14)16(19)20/h2-9,21H,1H3,(H,19,20)/b17-10+
InChIKeyBBASEKHCWSHGQP-LICLKQGHSA-N
XLogP3.57
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid (CID 58283539) is 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid is C/C(=N\O)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid?
The InChIKey is BBASEKHCWSHGQP-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-10(17-21)15(18)11-2-6-13(7-3-11)22-14-8-4-12(5-9-14)16(19)20/h2-9,21H,1H3,(H,19,20)/b17-10+.
What are the key properties of 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid?
4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2E)-2-hydroxyiminopropanoyl]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 58283539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).