3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid

C12H15NO4S — CID 113480815

IUPAC3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid
SMILESC=CC(C)NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-3-9(2)13-18(16,17)8-10-5-4-6-11(7-10)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)
InChIKeySSELLEMWMHUIQL-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.38
Rot. Bonds6

About 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid

3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid (PubChem CID 113480815) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid
PubChem CID113480815
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid
SMILESC=CC(C)NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-3-9(2)13-18(16,17)8-10-5-4-6-11(7-10)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)
InChIKeySSELLEMWMHUIQL-UHFFFAOYSA-N
XLogP1.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106348589
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid
CID 43173275
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(3-methoxypropylsulfamoylmethyl)benzoic acid
CID 43362620
3-[(1-methylcyclopentyl)sulfamoylmethyl]benzoic acid
CID 61365990

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid (CID 113480815) is 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid is C=CC(C)NS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid?
The InChIKey is SSELLEMWMHUIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-9(2)13-18(16,17)8-10-5-4-6-11(7-10)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15).
What are the key properties of 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid?
3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 113480815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).