2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate

C16H21F3NO7S3+ — CID 140753353

IUPAC2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=C(C[S+]1CCCCC1)c1ccc(OCCOS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3NO7S3/c17-16(18,19)29(22,23)20-30(24,25)27-9-8-26-14-6-4-13(5-7-14)15(21)12-28-10-2-1-3-11-28/h4-7,20H,1-3,8-12H2/q+1
InChIKeyKILVMFNIBJIZLI-UHFFFAOYSA-N
MW492.54 g/mol
LogP1.75
Rot. Bonds10

About 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate

2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 140753353) has the molecular formula C16H21F3NO7S3+ and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate
PubChem CID140753353
Molecular FormulaC16H21F3NO7S3+
Molecular Weight492.54 g/mol
Exact Mass492.04
IUPAC Name2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=C(C[S+]1CCCCC1)c1ccc(OCCOS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3NO7S3/c17-16(18,19)29(22,23)20-30(24,25)27-9-8-26-14-6-4-13(5-7-14)15(21)12-28-10-2-1-3-11-28/h4-7,20H,1-3,8-12H2/q+1
InChIKeyKILVMFNIBJIZLI-UHFFFAOYSA-N
XLogP1.75
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661192
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
CID 112687937
2-phenoxyethyl N-methylsulfonylsulfamate
CID 164746801
[4-[4-(thian-1-ium-1-yl)phenoxy]cyclohexyl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753253
[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753259
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 177392529
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
2-[4-(2-sulfamoyloxyethoxy)phenoxy]ethyl sulfamate
CID 54391670
N-hydroxy-4-(11,11,11-trifluoroundecoxy)benzamide
CID 162621629

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate (CID 140753353) is 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate is O=C(C[S+]1CCCCC1)c1ccc(OCCOS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is KILVMFNIBJIZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3NO7S3/c17-16(18,19)29(22,23)20-30(24,25)27-9-8-26-14-6-4-13(5-7-14)15(21)12-28-10-2-1-3-11-28/h4-7,20H,1-3,8-12H2/q+1.
What are the key properties of 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate?
2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 492.54 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 140753353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).