2-(4-propylsulfonylanilino)oxyacetic acid

C11H15NO5S — CID 113498190

IUPAC2-(4-propylsulfonylanilino)oxyacetic acid
SMILESCCCS(=O)(=O)c1ccc(NOCC(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-2-7-18(15,16)10-5-3-9(4-6-10)12-17-8-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)
InChIKeyGSDPPPOICFADSW-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.30
Rot. Bonds7

About 2-(4-propylsulfonylanilino)oxyacetic acid

2-(4-propylsulfonylanilino)oxyacetic acid (PubChem CID 113498190) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(4-propylsulfonylanilino)oxyacetic acid.

Molecular Properties

Compound Name2-(4-propylsulfonylanilino)oxyacetic acid
PubChem CID113498190
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-(4-propylsulfonylanilino)oxyacetic acid
SMILESCCCS(=O)(=O)c1ccc(NOCC(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-2-7-18(15,16)10-5-3-9(4-6-10)12-17-8-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)
InChIKeyGSDPPPOICFADSW-UHFFFAOYSA-N
XLogP1.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
4-propylsulfonylbenzenesulfonic acid
CID 163962227
N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
CID 114468837
N-(6-methylheptan-2-yl)-4-propylsulfonylaniline
CID 63540868
N-butyl-4-propylsulfonylaniline
CID 43453437
N-octan-2-yl-4-propylsulfonylaniline
CID 63541969
N-tert-butyl-2-(4-propylsulfonylanilino)acetamide
CID 115356865
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
CID 43453453

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylsulfonylanilino)oxyacetic acid?
The IUPAC name of 2-(4-propylsulfonylanilino)oxyacetic acid (CID 113498190) is 2-(4-propylsulfonylanilino)oxyacetic acid.
What is the SMILES notation for 2-(4-propylsulfonylanilino)oxyacetic acid?
The canonical SMILES for 2-(4-propylsulfonylanilino)oxyacetic acid is CCCS(=O)(=O)c1ccc(NOCC(=O)O)cc1.
What is the InChIKey of 2-(4-propylsulfonylanilino)oxyacetic acid?
The InChIKey is GSDPPPOICFADSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-2-7-18(15,16)10-5-3-9(4-6-10)12-17-8-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14).
What are the key properties of 2-(4-propylsulfonylanilino)oxyacetic acid?
2-(4-propylsulfonylanilino)oxyacetic acid has a molecular weight of 273.31 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylsulfonylanilino)oxyacetic acid is sourced from PubChem (CID 113498190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).