[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate

C18H22N2O6S2 — CID 11384786

IUPAC[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
SMILESCC/C(=C(/CC)c1ccc(OS(N)(=O)=O)cc1)c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C18H22N2O6S2/c1-3-17(13-5-9-15(10-6-13)25-27(19,21)22)18(4-2)14-7-11-16(12-8-14)26-28(20,23)24/h5-12H,3-4H2,1-2H3,(H2,19,21,22)(H2,20,23,24)/b18-17+
InChIKeyAAUJFIUVFUZQHG-ISLYRVAYSA-N
MW426.52 g/mol
LogP2.58
Rot. Bonds8

About [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate

[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate (PubChem CID 11384786) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
PubChem CID11384786
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
SMILESCC/C(=C(/CC)c1ccc(OS(N)(=O)=O)cc1)c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C18H22N2O6S2/c1-3-17(13-5-9-15(10-6-13)25-27(19,21)22)18(4-2)14-7-11-16(12-8-14)26-28(20,23)24/h5-12H,3-4H2,1-2H3,(H2,19,21,22)(H2,20,23,24)/b18-17+
InChIKeyAAUJFIUVFUZQHG-ISLYRVAYSA-N
XLogP2.58
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate
CID 11204477
[4-[ethyl-(4-sulfamoyloxybenzoyl)amino]phenyl] sulfamate
CID 23508559
[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate
CID 122463848
[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
CID 3034369
(4-dodecoxyphenyl) sulfamate
CID 22892934
(4-hexadecylphenyl) sulfamate
CID 10596981
disodium;hydron;[4-[(E)-4-(4-phosphonatooxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 76970428
4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;sulfonato sulfate
CID 131743917
[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate
CID 10273860
disodium;[4-[(Z)-4-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]hex-3-en-3-yl]phenyl] hydrogen phosphate
CID 3034879
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate?
The IUPAC name of [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate (CID 11384786) is [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate?
The canonical SMILES for [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate is CC/C(=C(/CC)c1ccc(OS(N)(=O)=O)cc1)c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate?
The InChIKey is AAUJFIUVFUZQHG-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-3-17(13-5-9-15(10-6-13)25-27(19,21)22)18(4-2)14-7-11-16(12-8-14)26-28(20,23)24/h5-12H,3-4H2,1-2H3,(H2,19,21,22)(H2,20,23,24)/b18-17+.
What are the key properties of [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate?
[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate has a molecular weight of 426.52 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate is sourced from PubChem (CID 11384786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).