2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid

C13H15NO5S — CID 106220067

IUPAC2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid
SMILESC#CCCCNS(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H15NO5S/c1-2-3-4-9-14-20(17,18)12-7-5-11(6-8-12)19-10-13(15)16/h1,5-8,14H,3-4,9-10H2,(H,15,16)
InChIKeyYLDYDFMNUXISAK-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.84
Rot. Bonds8

About 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid

2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid (PubChem CID 106220067) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid
PubChem CID106220067
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid
SMILESC#CCCCNS(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H15NO5S/c1-2-3-4-9-14-20(17,18)12-7-5-11(6-8-12)19-10-13(15)16/h1,5-8,14H,3-4,9-10H2,(H,15,16)
InChIKeyYLDYDFMNUXISAK-UHFFFAOYSA-N
XLogP0.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-pent-4-ynylbenzenesulfonamide
CID 103698076
4-cyano-N-pent-4-ynylbenzenesulfonamide
CID 103698045
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
N-[4-(hex-5-ynylsulfamoyl)phenyl]acetamide
CID 103756998
methyl 2-[4-(3-hydroxypropylsulfamoyl)phenoxy]acetate
CID 126134738
2-[4-(cyclobutylmethylsulfamoyl)phenoxy]acetic acid
CID 43275314
2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10249487
4-chloro-N-hex-5-ynylbenzenesulfonamide
CID 103756879
2-[4-(benzenesulfonamidomethyl)phenoxy]acetic acid
CID 23470953
2-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]phenoxy]acetic acid
CID 106168686
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid
CID 62666959

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid (CID 106220067) is 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid is C#CCCCNS(=O)(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid?
The InChIKey is YLDYDFMNUXISAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-2-3-4-9-14-20(17,18)12-7-5-11(6-8-12)19-10-13(15)16/h1,5-8,14H,3-4,9-10H2,(H,15,16).
What are the key properties of 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid?
2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid has a molecular weight of 297.33 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid is sourced from PubChem (CID 106220067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).