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3-Cyanophenyl sulfamate

CAT: 0926-LFA16716-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-LFA16716-01Size:50 mg
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CAS Number
136167-16-3
MDL Number
MFCD27944283
Smiles
C1=CC (=CC (=C1) OS (=O) (=O) N) C#N
Molecular Formula
C7H6N2O3S
Molecular Weight
198.2 g/mol
Controlled
No

Chemical Information

3-Cyanophenyl sulfamate
CAS Number136167-16-3
PubChem CID10420257
IUPAC Name(3-cyanophenyl) sulfamate
Molecular FormulaC7H6N2O3S
Molecular Weight198.20
XLogP0.5
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity310
SMILES
C1=CC(=CC(=C1)OS(=O)(=O)N)C#N
InChI
InChI=1S/C7H6N2O3S/c8-5-6-2-1-3-7(4-6)12-13(9,10)11/h1-4H,(H2,9,10,11)
InChIKey
LJMMVSSXNQNZJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Cyanophenyl sulfamate
CAS: 136167-16-3
CID: 10420257
Formula: C7H6N2O3S
MW: 198.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.20
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass198.00991323
Monoisotopic Mass198.00991323
Topological Polar Surface Area102 Ų
Heavy Atom Count13
Formal Charge0
Complexity310
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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