3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite

C13H16F5NO4S — CID 146353420

IUPAC3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite
SMILESC[C@@H](NS(=O)(=O)CCCOF)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C13H16F5NO4S/c1-9(19-24(20,21)7-3-6-22-18)10-4-2-5-11(8-10)23-13(16,17)12(14)15/h2,4-5,8-9,12,19H,3,6-7H2,1H3/t9-/m1/s1
InChIKeyWEOVEQGPDOYBIR-SECBINFHSA-N
MW377.33 g/mol
LogP3.19
Rot. Bonds10

About 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite

3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite (PubChem CID 146353420) has the molecular formula C13H16F5NO4S and a molecular weight of 377.33 g/mol. Its IUPAC name is 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite.

Molecular Properties

Compound Name3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite
PubChem CID146353420
Molecular FormulaC13H16F5NO4S
Molecular Weight377.33 g/mol
Exact Mass377.07
IUPAC Name3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite
SMILESC[C@@H](NS(=O)(=O)CCCOF)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C13H16F5NO4S/c1-9(19-24(20,21)7-3-6-22-18)10-4-2-5-11(8-10)23-13(16,17)12(14)15/h2,4-5,8-9,12,19H,3,6-7H2,1H3/t9-/m1/s1
InChIKeyWEOVEQGPDOYBIR-SECBINFHSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propane-1-sulfonamide
CID 161129597
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305
N-[1-(3-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 22201304
methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171208633
1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
CID 83086763
methyl (2R)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate;hydrochloride
CID 171228220
N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598
3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
CID 146352787
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(methoxymethoxy)propane-1-sulfonamide
CID 70661422
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]ethanesulfonamide
CID 107858739
3-[[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]sulfamoyl]propyl acetate
CID 139451649

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite?
The IUPAC name of 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite (CID 146353420) is 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite.
What is the SMILES notation for 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite?
The canonical SMILES for 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite is C[C@@H](NS(=O)(=O)CCCOF)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite?
The InChIKey is WEOVEQGPDOYBIR-SECBINFHSA-N. The full InChI is InChI=1S/C13H16F5NO4S/c1-9(19-24(20,21)7-3-6-22-18)10-4-2-5-11(8-10)23-13(16,17)12(14)15/h2,4-5,8-9,12,19H,3,6-7H2,1H3/t9-/m1/s1.
What are the key properties of 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite?
3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite has a molecular weight of 377.33 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite is sourced from PubChem (CID 146353420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).