4-but-2-ynoxy-3-sulfamoylbenzoic acid

C11H11NO5S — CID 82921556

IUPAC4-but-2-ynoxy-3-sulfamoylbenzoic acid
SMILESCC#CCOc1ccc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C11H11NO5S/c1-2-3-6-17-9-5-4-8(11(13)14)7-10(9)18(12,15)16/h4-5,7H,6H2,1H3,(H,13,14)(H2,12,15,16)
InChIKeyAFQSLMAOXUPSJT-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.43
Rot. Bonds4

About 4-but-2-ynoxy-3-sulfamoylbenzoic acid

4-but-2-ynoxy-3-sulfamoylbenzoic acid (PubChem CID 82921556) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-but-2-ynoxy-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-but-2-ynoxy-3-sulfamoylbenzoic acid
PubChem CID82921556
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name4-but-2-ynoxy-3-sulfamoylbenzoic acid
SMILESCC#CCOc1ccc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C11H11NO5S/c1-2-3-6-17-9-5-4-8(11(13)14)7-10(9)18(12,15)16/h4-5,7H,6H2,1H3,(H,13,14)(H2,12,15,16)
InChIKeyAFQSLMAOXUPSJT-UHFFFAOYSA-N
XLogP0.43
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)-2-oxoethoxy]-3-sulfamoylbenzoic acid
CID 82921995
4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid
CID 82921849
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189744
4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide
CID 82912289
4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
CID 103135622
4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide
CID 82912944
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
CID 62386977
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
2-but-2-ynoxy-5-fluorobenzoic acid
CID 115297884
N-butan-2-yl-4-ethoxy-3-sulfamoylbenzamide
CID 60722617
3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-3-sulfamoylbenzoic acid?
The IUPAC name of 4-but-2-ynoxy-3-sulfamoylbenzoic acid (CID 82921556) is 4-but-2-ynoxy-3-sulfamoylbenzoic acid.
What is the SMILES notation for 4-but-2-ynoxy-3-sulfamoylbenzoic acid?
The canonical SMILES for 4-but-2-ynoxy-3-sulfamoylbenzoic acid is CC#CCOc1ccc(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-but-2-ynoxy-3-sulfamoylbenzoic acid?
The InChIKey is AFQSLMAOXUPSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-2-3-6-17-9-5-4-8(11(13)14)7-10(9)18(12,15)16/h4-5,7H,6H2,1H3,(H,13,14)(H2,12,15,16).
What are the key properties of 4-but-2-ynoxy-3-sulfamoylbenzoic acid?
4-but-2-ynoxy-3-sulfamoylbenzoic acid has a molecular weight of 269.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-3-sulfamoylbenzoic acid is sourced from PubChem (CID 82921556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).