[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate

C17H19NO6S — CID 137451112

IUPAC[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate
SMILESCOc1cc(/C=C\c2cccc(OS(N)(=O)=O)c2)cc(OC)c1OC
InChIInChI=1S/C17H19NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-11H,1-3H3,(H2,18,19,20)/b8-7-
InChIKeyNRDKGBJZQNDFEK-FPLPWBNLSA-N
MW365.41 g/mol
LogP2.47
Rot. Bonds7

About [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate

[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate (PubChem CID 137451112) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate
PubChem CID137451112
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate
SMILESCOc1cc(/C=C\c2cccc(OS(N)(=O)=O)c2)cc(OC)c1OC
InChIInChI=1S/C17H19NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-11H,1-3H3,(H2,18,19,20)/b8-7-
InChIKeyNRDKGBJZQNDFEK-FPLPWBNLSA-N
XLogP2.47
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate?
The IUPAC name of [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate (CID 137451112) is [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate.
What is the SMILES notation for [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate?
The canonical SMILES for [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate is COc1cc(/C=C\c2cccc(OS(N)(=O)=O)c2)cc(OC)c1OC.
What is the InChIKey of [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate?
The InChIKey is NRDKGBJZQNDFEK-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-11H,1-3H3,(H2,18,19,20)/b8-7-.
What are the key properties of [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate?
[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate has a molecular weight of 365.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfamate is sourced from PubChem (CID 137451112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).