2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate

C13H18BF4N3O3S — CID 11068998

IUPAC2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate
SMILESCS(=O)(=O)N(C/C=C/CCCO)c1ccccc1[N+]#N.F[B-](F)(F)F
InChIInChI=1S/C13H18N3O3S.BF4/c1-20(18,19)16(10-6-2-3-7-11-17)13-9-5-4-8-12(13)15-14;2-1(3,4)5/h2,4-6,8-9,17H,3,7,10-11H2,1H3;/q+1;-1/b6-2+;
InChIKeyXTUUDYICOIUCBV-LKZNWTOYSA-N
MW383.18 g/mol
LogP3.57
Rot. Bonds7

About 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate

2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate (PubChem CID 11068998) has the molecular formula C13H18BF4N3O3S and a molecular weight of 383.18 g/mol. Its IUPAC name is 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate
PubChem CID11068998
Molecular FormulaC13H18BF4N3O3S
Molecular Weight383.18 g/mol
Exact Mass383.11
IUPAC Name2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate
SMILESCS(=O)(=O)N(C/C=C/CCCO)c1ccccc1[N+]#N.F[B-](F)(F)F
InChIInChI=1S/C13H18N3O3S.BF4/c1-20(18,19)16(10-6-2-3-7-11-17)13-9-5-4-8-12(13)15-14;2-1(3,4)5/h2,4-6,8-9,17H,3,7,10-11H2,1H3;/q+1;-1/b6-2+;
InChIKeyXTUUDYICOIUCBV-LKZNWTOYSA-N
XLogP3.57
TPSA85.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium
CID 11068999
2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium
CID 15474171
2-(dichloroamino)benzenediazonium tetrafluoroborate
CID 21219859
N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide
CID 11291006
2-(diethylamino)benzenediazonium
CID 21446526
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
2-ethoxycarbonylbenzenediazonium tetrafluoroborate
CID 11065296
N-(2-iodophenyl)-N-prop-2-enylmethanesulfonamide
CID 11325190
4-(2-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890507
N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 118512519
ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113072126
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate?
The IUPAC name of 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate (CID 11068998) is 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate.
What is the SMILES notation for 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate?
The canonical SMILES for 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate is CS(=O)(=O)N(C/C=C/CCCO)c1ccccc1[N+]#N.F[B-](F)(F)F.
What is the InChIKey of 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate?
The InChIKey is XTUUDYICOIUCBV-LKZNWTOYSA-N. The full InChI is InChI=1S/C13H18N3O3S.BF4/c1-20(18,19)16(10-6-2-3-7-11-17)13-9-5-4-8-12(13)15-14;2-1(3,4)5/h2,4-6,8-9,17H,3,7,10-11H2,1H3;/q+1;-1/b6-2+;.
What are the key properties of 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate?
2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate has a molecular weight of 383.18 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate is sourced from PubChem (CID 11068998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).