(4-azido-1-bromobutan-2-yl) hydrogen sulfate

C4H8BrN3O4S — CID 101160628

IUPAC(4-azido-1-bromobutan-2-yl) hydrogen sulfate
SMILES[N-]=[N+]=NCCC(CBr)OS(=O)(=O)O
InChIInChI=1S/C4H8BrN3O4S/c5-3-4(1-2-7-8-6)12-13(9,10)11/h4H,1-3H2,(H,9,10,11)
InChIKeyOUGZGEDVVPGQDJ-UHFFFAOYSA-N
MW274.10 g/mol
LogP1.27
Rot. Bonds6

About (4-azido-1-bromobutan-2-yl) hydrogen sulfate

(4-azido-1-bromobutan-2-yl) hydrogen sulfate (PubChem CID 101160628) has the molecular formula C4H8BrN3O4S and a molecular weight of 274.10 g/mol. Its IUPAC name is (4-azido-1-bromobutan-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4-azido-1-bromobutan-2-yl) hydrogen sulfate
PubChem CID101160628
Molecular FormulaC4H8BrN3O4S
Molecular Weight274.10 g/mol
Exact Mass272.94
IUPAC Name(4-azido-1-bromobutan-2-yl) hydrogen sulfate
SMILES[N-]=[N+]=NCCC(CBr)OS(=O)(=O)O
InChIInChI=1S/C4H8BrN3O4S/c5-3-4(1-2-7-8-6)12-13(9,10)11/h4H,1-3H2,(H,9,10,11)
InChIKeyOUGZGEDVVPGQDJ-UHFFFAOYSA-N
XLogP1.27
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

[(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate
CID 101160638
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
azidoethane;methanesulfonic acid
CID 123670862
[1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate
CID 54422192
3-azidopropane-1-sulfonimidic acid
CID 139438581
[(4R)-7-azidohept-1-en-4-yl] methanesulfonate
CID 10944349
tert-butyl N-(5-azido-3-methoxypentyl)carbamate
CID 178200963
4-azido-1,1,1,2-tetrafluorobutane
CID 150218662
1-(dipropylamino)pentan-2-yl hydrogen sulfate
CID 169323906
4-azido-2-ethylbutanoic acid
CID 131985963
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560

Frequently Asked Questions

What is the IUPAC name of (4-azido-1-bromobutan-2-yl) hydrogen sulfate?
The IUPAC name of (4-azido-1-bromobutan-2-yl) hydrogen sulfate (CID 101160628) is (4-azido-1-bromobutan-2-yl) hydrogen sulfate.
What is the SMILES notation for (4-azido-1-bromobutan-2-yl) hydrogen sulfate?
The canonical SMILES for (4-azido-1-bromobutan-2-yl) hydrogen sulfate is [N-]=[N+]=NCCC(CBr)OS(=O)(=O)O.
What is the InChIKey of (4-azido-1-bromobutan-2-yl) hydrogen sulfate?
The InChIKey is OUGZGEDVVPGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrN3O4S/c5-3-4(1-2-7-8-6)12-13(9,10)11/h4H,1-3H2,(H,9,10,11).
What are the key properties of (4-azido-1-bromobutan-2-yl) hydrogen sulfate?
(4-azido-1-bromobutan-2-yl) hydrogen sulfate has a molecular weight of 274.10 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-1-bromobutan-2-yl) hydrogen sulfate is sourced from PubChem (CID 101160628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).