3-[4-(trifluoromethyl)phenyl]propyl sulfamate

C10H12F3NO3S — CID 24761755

IUPAC3-[4-(trifluoromethyl)phenyl]propyl sulfamate
SMILESNS(=O)(=O)OCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-17-18(14,15)16/h3-6H,1-2,7H2,(H2,14,15,16)
InChIKeyLYAGJHTWKJXDOI-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.86
Rot. Bonds5

About 3-[4-(trifluoromethyl)phenyl]propyl sulfamate

3-[4-(trifluoromethyl)phenyl]propyl sulfamate (PubChem CID 24761755) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]propyl sulfamate.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]propyl sulfamate
PubChem CID24761755
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name3-[4-(trifluoromethyl)phenyl]propyl sulfamate
SMILESNS(=O)(=O)OCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-17-18(14,15)16/h3-6H,1-2,7H2,(H2,14,15,16)
InChIKeyLYAGJHTWKJXDOI-UHFFFAOYSA-N
XLogP1.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.86
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-[4-(trifluoromethyl)phenyl]propyl sulfamate?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]propyl sulfamate (CID 24761755) is 3-[4-(trifluoromethyl)phenyl]propyl sulfamate.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]propyl sulfamate?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]propyl sulfamate is NS(=O)(=O)OCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]propyl sulfamate?
The InChIKey is LYAGJHTWKJXDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-17-18(14,15)16/h3-6H,1-2,7H2,(H2,14,15,16).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]propyl sulfamate?
3-[4-(trifluoromethyl)phenyl]propyl sulfamate has a molecular weight of 283.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]propyl sulfamate is sourced from PubChem (CID 24761755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).