phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate

C18H14N2O6S3 — CID 20702018

IUPACphenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate
SMILESO=S(=O)(/N=C/c1ccc(/C=N/SOOOc2ccccc2)s1)Oc1ccccc1
InChIInChI=1S/C18H14N2O6S3/c21-29(22,24-16-9-5-2-6-10-16)20-14-18-12-11-17(27-18)13-19-28-26-25-23-15-7-3-1-4-8-15/h1-14H/b19-13+,20-14+
InChIKeyAJWGZGGVYCGRKU-IWGRKNQJSA-N
MW450.52 g/mol
LogP4.42
Rot. Bonds10

About phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate

phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate (PubChem CID 20702018) has the molecular formula C18H14N2O6S3 and a molecular weight of 450.52 g/mol. Its IUPAC name is phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate.

Molecular Properties

Compound Namephenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate
PubChem CID20702018
Molecular FormulaC18H14N2O6S3
Molecular Weight450.52 g/mol
Exact Mass450.00
IUPAC Namephenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate
SMILESO=S(=O)(/N=C/c1ccc(/C=N/SOOOc2ccccc2)s1)Oc1ccccc1
InChIInChI=1S/C18H14N2O6S3/c21-29(22,24-16-9-5-2-6-10-16)20-14-18-12-11-17(27-18)13-19-28-26-25-23-15-7-3-1-4-8-15/h1-14H/b19-13+,20-14+
InChIKeyAJWGZGGVYCGRKU-IWGRKNQJSA-N
XLogP4.42
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
CID 18719079
phenyl N-(sulfanylidenemethylidene)sulfamate
CID 161172223
phenyl (NE)-N-[[5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]methylidene]sulfamate
CID 18719137
sodium phenyl sulfate
CID 23678346
diphenyl ethane-1,2-disulfonate
CID 4219954
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
sodium;hydride;phenyl ethenesulfonate
CID 174175165
chloro-ethylidene-oxo-phenoxy-λ6-sulfane
CID 87536357
ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
sodium;chlorosulfonyloxybenzene;hydride
CID 174571400
cesium;hydride;phosphanylsulfonyloxybenzene
CID 174330108
azane;phenylperoxybenzene
CID 174490395

Frequently Asked Questions

What is the IUPAC name of phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate?
The IUPAC name of phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate (CID 20702018) is phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate.
What is the SMILES notation for phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate?
The canonical SMILES for phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate is O=S(=O)(/N=C/c1ccc(/C=N/SOOOc2ccccc2)s1)Oc1ccccc1.
What is the InChIKey of phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate?
The InChIKey is AJWGZGGVYCGRKU-IWGRKNQJSA-N. The full InChI is InChI=1S/C18H14N2O6S3/c21-29(22,24-16-9-5-2-6-10-16)20-14-18-12-11-17(27-18)13-19-28-26-25-23-15-7-3-1-4-8-15/h1-14H/b19-13+,20-14+.
What are the key properties of phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate?
phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate has a molecular weight of 450.52 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (NE)-N-[[5-[(E)-phenoxyperoxysulfanyliminomethyl]thiophen-2-yl]methylidene]sulfamate is sourced from PubChem (CID 20702018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).