[4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate

C16H17F3NO5S3+ — CID 140753231

IUPAC[4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate
SMILESCC1CCC[S+]1c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H17F3NO5S3/c1-11-5-4-10-26(11)15-9-8-14(12-6-2-3-7-13(12)15)25-28(23,24)20-27(21,22)16(17,18)19/h2-3,6-9,11,20H,4-5,10H2,1H3/q+1
InChIKeyIKKFNUSNIDJGEA-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.06
Rot. Bonds5

About [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate

[4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 140753231) has the molecular formula C16H17F3NO5S3+ and a molecular weight of 456.51 g/mol. Its IUPAC name is [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name[4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate
PubChem CID140753231
Molecular FormulaC16H17F3NO5S3+
Molecular Weight456.51 g/mol
Exact Mass456.02
IUPAC Name[4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate
SMILESCC1CCC[S+]1c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H17F3NO5S3/c1-11-5-4-10-26(11)15-9-8-14(12-6-2-3-7-13(12)15)25-28(23,24)20-27(21,22)16(17,18)19/h2-3,6-9,11,20H,4-5,10H2,1H3/q+1
InChIKeyIKKFNUSNIDJGEA-UHFFFAOYSA-N
XLogP3.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate (CID 140753231) is [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate is CC1CCC[S+]1c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)c2ccccc12.
What is the InChIKey of [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is IKKFNUSNIDJGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3NO5S3/c1-11-5-4-10-26(11)15-9-8-14(12-6-2-3-7-13(12)15)25-28(23,24)20-27(21,22)16(17,18)19/h2-3,6-9,11,20H,4-5,10H2,1H3/q+1.
What are the key properties of [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate?
[4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 456.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 140753231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).