2-but-3-enoxy-5-sulfamoylbenzoic acid

C11H13NO5S — CID 43322681

IUPAC2-but-3-enoxy-5-sulfamoylbenzoic acid
SMILESC=CCCOc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-2-3-6-17-10-5-4-8(18(12,15)16)7-9(10)11(13)14/h2,4-5,7H,1,3,6H2,(H,13,14)(H2,12,15,16)
InChIKeyXTMLZZPEJOBOIT-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.99
Rot. Bonds6

About 2-but-3-enoxy-5-sulfamoylbenzoic acid

2-but-3-enoxy-5-sulfamoylbenzoic acid (PubChem CID 43322681) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-but-3-enoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-but-3-enoxy-5-sulfamoylbenzoic acid
PubChem CID43322681
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-but-3-enoxy-5-sulfamoylbenzoic acid
SMILESC=CCCOc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-2-3-6-17-10-5-4-8(18(12,15)16)7-9(10)11(13)14/h2,4-5,7H,1,3,6H2,(H,13,14)(H2,12,15,16)
InChIKeyXTMLZZPEJOBOIT-UHFFFAOYSA-N
XLogP0.99
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
4-but-3-enoxy-3-tert-butylbenzenesulfonamide
CID 82915270
2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
CID 82913282
3-bromo-4-hept-6-enoxybenzenesulfonamide
CID 107007678
2-(3-amino-2-methyl-3-oxopropoxy)-5-sulfamoylbenzoic acid
CID 82921997
2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
CID 43088442
2-(4-bromobutoxy)-5-sulfobenzoic acid
CID 139648923
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 2-but-3-enoxy-5-sulfamoylbenzoic acid (CID 43322681) is 2-but-3-enoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-but-3-enoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-but-3-enoxy-5-sulfamoylbenzoic acid is C=CCCOc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-but-3-enoxy-5-sulfamoylbenzoic acid?
The InChIKey is XTMLZZPEJOBOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-2-3-6-17-10-5-4-8(18(12,15)16)7-9(10)11(13)14/h2,4-5,7H,1,3,6H2,(H,13,14)(H2,12,15,16).
What are the key properties of 2-but-3-enoxy-5-sulfamoylbenzoic acid?
2-but-3-enoxy-5-sulfamoylbenzoic acid has a molecular weight of 271.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 43322681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).