5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid

C17H16O6S — CID 67790087

IUPAC5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(OC/C=C/CS(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C17H16O6S/c18-16-9-8-13(12-15(16)17(19)20)23-10-4-5-11-24(21,22)14-6-2-1-3-7-14/h1-9,12,18H,10-11H2,(H,19,20)/b5-4+
InChIKeyGRWPUQOVOUHEDB-SNAWJCMRSA-N
MW348.38 g/mol
LogP2.50
Rot. Bonds7

About 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid

5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid (PubChem CID 67790087) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid
PubChem CID67790087
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(OC/C=C/CS(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C17H16O6S/c18-16-9-8-13(12-15(16)17(19)20)23-10-4-5-11-24(21,22)14-6-2-1-3-7-14/h1-9,12,18H,10-11H2,(H,19,20)/b5-4+
InChIKeyGRWPUQOVOUHEDB-SNAWJCMRSA-N
XLogP2.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
5-[1-[[2-(benzenesulfonyl)acetyl]amino]ethoxy]-2-hydroxybenzoic acid
CID 19106230
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
methyl 2-hydroxy-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]benzoate
CID 15532242
(E)-4-(benzenesulfonyl)but-2-en-1-ol
CID 102081679
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid
CID 67790866

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid (CID 67790087) is 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid is O=C(O)c1cc(OC/C=C/CS(=O)(=O)c2ccccc2)ccc1O.
What is the InChIKey of 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid?
The InChIKey is GRWPUQOVOUHEDB-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H16O6S/c18-16-9-8-13(12-15(16)17(19)20)23-10-4-5-11-24(21,22)14-6-2-1-3-7-14/h1-9,12,18H,10-11H2,(H,19,20)/b5-4+.
What are the key properties of 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid?
5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid has a molecular weight of 348.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(benzenesulfonyl)but-2-enoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 67790087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).