2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid

C13H14N2O5S — CID 123251260

IUPAC2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid
SMILES[N-]=[N+]=C(C(=O)O)c1ccc(S(=O)(=O)C2CCOCC2)cc1
InChIInChI=1S/C13H14N2O5S/c14-15-12(13(16)17)9-1-3-10(4-2-9)21(18,19)11-5-7-20-8-6-11/h1-4,11H,5-8H2,(H,16,17)
InChIKeyHUSOOZZTAFOIQL-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.74
Rot. Bonds4

About 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid

2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid (PubChem CID 123251260) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid
PubChem CID123251260
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid
SMILES[N-]=[N+]=C(C(=O)O)c1ccc(S(=O)(=O)C2CCOCC2)cc1
InChIInChI=1S/C13H14N2O5S/c14-15-12(13(16)17)9-1-3-10(4-2-9)21(18,19)11-5-7-20-8-6-11/h1-4,11H,5-8H2,(H,16,17)
InChIKeyHUSOOZZTAFOIQL-UHFFFAOYSA-N
XLogP0.74
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one
CID 58717031
3-(dimethylamino)-1-[4-(oxan-4-ylsulfonyl)phenyl]prop-2-en-1-one
CID 68898050
4-[4-(bromomethyl)phenyl]sulfonyloxane
CID 69403919
4-cycloheptylsulfonylbenzoic acid
CID 82925823
2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid
CID 75075997
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoic acid
CID 123149041
3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
CID 63934821
N-(oxan-4-ylsulfonyl)benzamide
CID 47479884
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90591357
6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
CID 59331614
4-cyclopropylsulfonylbenzenesulfonyl fluoride
CID 166000908

Frequently Asked Questions

What is the IUPAC name of 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid (CID 123251260) is 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid is [N-]=[N+]=C(C(=O)O)c1ccc(S(=O)(=O)C2CCOCC2)cc1.
What is the InChIKey of 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid?
The InChIKey is HUSOOZZTAFOIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c14-15-12(13(16)17)9-1-3-10(4-2-9)21(18,19)11-5-7-20-8-6-11/h1-4,11H,5-8H2,(H,16,17).
What are the key properties of 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid?
2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid has a molecular weight of 310.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-2-[4-(oxan-4-ylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 123251260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).