methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate

C14H17NO5S — CID 106225511

IUPACmethyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate
SMILESC#CC(CCC)NS(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C14H17NO5S/c1-4-6-10(5-2)15-21(18,19)11-7-8-13(16)12(9-11)14(17)20-3/h2,7-10,15-16H,4,6H2,1,3H3
InChIKeyJIQVZPFDOXKDRS-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.26
Rot. Bonds6

About methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate

methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate (PubChem CID 106225511) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate
PubChem CID106225511
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate
SMILESC#CC(CCC)NS(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C14H17NO5S/c1-4-6-10(5-2)15-21(18,19)11-7-8-13(16)12(9-11)14(17)20-3/h2,7-10,15-16H,4,6H2,1,3H3
InChIKeyJIQVZPFDOXKDRS-UHFFFAOYSA-N
XLogP1.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
N-[4-(hex-1-yn-3-ylsulfamoyl)phenyl]acetamide
CID 106898784
3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898891
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
methyl 2-hydroxy-5-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate
CID 71852019
methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate
CID 106430330
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
CID 106224220
N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
CID 103528408
methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
CID 61061961
4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 106224200
5-fluoro-N-hex-1-yn-3-yl-2-hydroxybenzamide
CID 103529109

Frequently Asked Questions

What is the IUPAC name of methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate?
The IUPAC name of methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate (CID 106225511) is methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate?
The canonical SMILES for methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate is C#CC(CCC)NS(=O)(=O)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate?
The InChIKey is JIQVZPFDOXKDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-4-6-10(5-2)15-21(18,19)11-7-8-13(16)12(9-11)14(17)20-3/h2,7-10,15-16H,4,6H2,1,3H3.
What are the key properties of methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate?
methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate has a molecular weight of 311.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate is sourced from PubChem (CID 106225511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).