3-phenylpropyl sulfamate

C9H13NO3S — CID 11447235

IUPAC3-phenylpropyl sulfamate
SMILESNS(=O)(=O)OCCCc1ccccc1
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)
InChIKeyVPCSRUFNWWQSSP-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.84
Rot. Bonds5

About 3-phenylpropyl sulfamate

3-phenylpropyl sulfamate (PubChem CID 11447235) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-phenylpropyl sulfamate.

Molecular Properties

Compound Name3-phenylpropyl sulfamate
PubChem CID11447235
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-phenylpropyl sulfamate
SMILESNS(=O)(=O)OCCCc1ccccc1
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)
InChIKeyVPCSRUFNWWQSSP-UHFFFAOYSA-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 ≤ 500215.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl sulfamate?
The IUPAC name of 3-phenylpropyl sulfamate (CID 11447235) is 3-phenylpropyl sulfamate.
What is the SMILES notation for 3-phenylpropyl sulfamate?
The canonical SMILES for 3-phenylpropyl sulfamate is NS(=O)(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl sulfamate?
The InChIKey is VPCSRUFNWWQSSP-UHFFFAOYSA-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).
What are the key properties of 3-phenylpropyl sulfamate?
3-phenylpropyl sulfamate has a molecular weight of 215.27 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-phenylpropyl sulfamate is sourced from PubChem (CID 11447235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).