2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate

C9H10F3NO6S2 — CID 122661192

IUPAC2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OCCOc1ccccc1
InChIInChI=1S/C9H10F3NO6S2/c10-9(11,12)20(14,15)13-21(16,17)19-7-6-18-8-4-2-1-3-5-8/h1-5,13H,6-7H2
InChIKeyPKZFSOTUCLOFEN-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.77
Rot. Bonds7

About 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate

2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 122661192) has the molecular formula C9H10F3NO6S2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate
PubChem CID122661192
Molecular FormulaC9H10F3NO6S2
Molecular Weight349.31 g/mol
Exact Mass348.99
IUPAC Name2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OCCOc1ccccc1
InChIInChI=1S/C9H10F3NO6S2/c10-9(11,12)20(14,15)13-21(16,17)19-7-6-18-8-4-2-1-3-5-8/h1-5,13H,6-7H2
InChIKeyPKZFSOTUCLOFEN-UHFFFAOYSA-N
XLogP0.77
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl N-methylsulfonylsulfamate
CID 164746801
2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate
CID 140753353
methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium
CID 140753311
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane
CID 54414748
2-phenoxyethylmercury
CID 163598363
3-phenoxypropane-1-sulfonyl chloride
CID 62937989
2-phenoxyethyl 4-bromobenzenesulfonate
CID 139894259
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
1,1,1-trifluoro-5-phenoxypentan-3-one
CID 94504736
2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate
CID 130287998
2-phenoxyethanesulfonamide
CID 54595861

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate (CID 122661192) is 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate is O=S(=O)(NS(=O)(=O)C(F)(F)F)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is PKZFSOTUCLOFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO6S2/c10-9(11,12)20(14,15)13-21(16,17)19-7-6-18-8-4-2-1-3-5-8/h1-5,13H,6-7H2.
What are the key properties of 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate?
2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 349.31 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 122661192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).