2-pent-4-enoxy-5-sulfamoylbenzoic acid

C12H15NO5S — CID 79114371

IUPAC2-pent-4-enoxy-5-sulfamoylbenzoic acid
SMILESC=CCCCOc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-2-3-4-7-18-11-6-5-9(19(13,16)17)8-10(11)12(14)15/h2,5-6,8H,1,3-4,7H2,(H,14,15)(H2,13,16,17)
InChIKeySPJGETLUGSUDKK-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.38
Rot. Bonds7

About 2-pent-4-enoxy-5-sulfamoylbenzoic acid

2-pent-4-enoxy-5-sulfamoylbenzoic acid (PubChem CID 79114371) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-pent-4-enoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-pent-4-enoxy-5-sulfamoylbenzoic acid
PubChem CID79114371
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-pent-4-enoxy-5-sulfamoylbenzoic acid
SMILESC=CCCCOc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-2-3-4-7-18-11-6-5-9(19(13,16)17)8-10(11)12(14)15/h2,5-6,8H,1,3-4,7H2,(H,14,15)(H2,13,16,17)
InChIKeySPJGETLUGSUDKK-UHFFFAOYSA-N
XLogP1.38
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.38
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-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
3-bromo-4-hept-6-enoxybenzenesulfonamide
CID 107007678
2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
CID 82913282
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947
2-(3-amino-2-methyl-3-oxopropoxy)-5-sulfamoylbenzoic acid
CID 82921997
5-hept-6-enylsulfonyl-2-methoxybenzoic acid
CID 107007603
2-(4-bromobutoxy)-5-sulfobenzoic acid
CID 139648923
4-but-3-enoxy-3-tert-butylbenzenesulfonamide
CID 82915270
2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
CID 43088442
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119

Frequently Asked Questions

What is the IUPAC name of 2-pent-4-enoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 2-pent-4-enoxy-5-sulfamoylbenzoic acid (CID 79114371) is 2-pent-4-enoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-pent-4-enoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-pent-4-enoxy-5-sulfamoylbenzoic acid is C=CCCCOc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-pent-4-enoxy-5-sulfamoylbenzoic acid?
The InChIKey is SPJGETLUGSUDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-2-3-4-7-18-11-6-5-9(19(13,16)17)8-10(11)12(14)15/h2,5-6,8H,1,3-4,7H2,(H,14,15)(H2,13,16,17).
What are the key properties of 2-pent-4-enoxy-5-sulfamoylbenzoic acid?
2-pent-4-enoxy-5-sulfamoylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-enoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 79114371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).