(3,3-dideuterio-3-phenylpropyl) sulfamate

C9H13NO3S — CID 24761746

IUPAC(3,3-dideuterio-3-phenylpropyl) sulfamate
SMILES[2H]C([2H])(CCOS(N)(=O)=O)c1ccccc1
InChIInChI=1S/C9H13NO3S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)/i7D2
InChIKeyVPCSRUFNWWQSSP-RJSZUWSASA-N
MW217.29 g/mol
LogP0.84
Rot. Bonds5

About (3,3-dideuterio-3-phenylpropyl) sulfamate

(3,3-dideuterio-3-phenylpropyl) sulfamate (PubChem CID 24761746) has the molecular formula C9H13NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (3,3-dideuterio-3-phenylpropyl) sulfamate.

Molecular Properties

Compound Name(3,3-dideuterio-3-phenylpropyl) sulfamate
PubChem CID24761746
Molecular FormulaC9H13NO3S
Molecular Weight217.29 g/mol
Exact Mass217.07
IUPAC Name(3,3-dideuterio-3-phenylpropyl) sulfamate
SMILES[2H]C([2H])(CCOS(N)(=O)=O)c1ccccc1
InChIInChI=1S/C9H13NO3S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)/i7D2
InChIKeyVPCSRUFNWWQSSP-RJSZUWSASA-N
XLogP0.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dideuterio-3-phenylpropyl) sulfamate?
The IUPAC name of (3,3-dideuterio-3-phenylpropyl) sulfamate (CID 24761746) is (3,3-dideuterio-3-phenylpropyl) sulfamate.
What is the SMILES notation for (3,3-dideuterio-3-phenylpropyl) sulfamate?
The canonical SMILES for (3,3-dideuterio-3-phenylpropyl) sulfamate is [2H]C([2H])(CCOS(N)(=O)=O)c1ccccc1.
What is the InChIKey of (3,3-dideuterio-3-phenylpropyl) sulfamate?
The InChIKey is VPCSRUFNWWQSSP-RJSZUWSASA-N. The full InChI is InChI=1S/C9H13NO3S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)/i7D2.
What are the key properties of (3,3-dideuterio-3-phenylpropyl) sulfamate?
(3,3-dideuterio-3-phenylpropyl) sulfamate has a molecular weight of 217.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dideuterio-3-phenylpropyl) sulfamate is sourced from PubChem (CID 24761746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).