4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride

C10H12FN3O4S — CID 171879781

IUPAC4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C10H12FN3O4S/c11-19(17,18)8-3-1-7(2-4-8)10(16)9(15)5-6-13-14-12/h1-4,9-10,15-16H,5-6H2
InChIKeyVFRFOZJIBVMANG-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.44
Rot. Bonds6

About 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride

4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride (PubChem CID 171879781) has the molecular formula C10H12FN3O4S and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
PubChem CID171879781
Molecular FormulaC10H12FN3O4S
Molecular Weight289.29 g/mol
Exact Mass289.05
IUPAC Name4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C10H12FN3O4S/c11-19(17,18)8-3-1-7(2-4-8)10(16)9(15)5-6-13-14-12/h1-4,9-10,15-16H,5-6H2
InChIKeyVFRFOZJIBVMANG-UHFFFAOYSA-N
XLogP1.44
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
4-azido-1-(4-ethynylphenyl)butane-1,2-diol
CID 171879017
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
CID 171860298
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171883365
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070

Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride (CID 171879781) is 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride is [N-]=[N+]=NCCC(O)C(O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride?
The InChIKey is VFRFOZJIBVMANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4S/c11-19(17,18)8-3-1-7(2-4-8)10(16)9(15)5-6-13-14-12/h1-4,9-10,15-16H,5-6H2.
What are the key properties of 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride?
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride has a molecular weight of 289.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride is sourced from PubChem (CID 171879781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).