ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate

C15H9ClF5NO4S — CID 170369341

IUPACethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H9ClF5NO4S/c1-2-26-15(23)22-27(24,25)11-3-6(8(17)4-7(11)16)12-9(18)5-10(19)13(20)14(12)21/h3-5H,2H2,1H3,(H,22,23)
InChIKeyLCKKEOXHDKZYDT-UHFFFAOYSA-N
MW429.75 g/mol
LogP4.14
Rot. Bonds4

About ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate

ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate (PubChem CID 170369341) has the molecular formula C15H9ClF5NO4S and a molecular weight of 429.75 g/mol. Its IUPAC name is ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate
PubChem CID170369341
Molecular FormulaC15H9ClF5NO4S
Molecular Weight429.75 g/mol
Exact Mass428.99
IUPAC Nameethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H9ClF5NO4S/c1-2-26-15(23)22-27(24,25)11-3-6(8(17)4-7(11)16)12-9(18)5-10(19)13(20)14(12)21/h3-5H,2H2,1H3,(H,22,23)
InChIKeyLCKKEOXHDKZYDT-UHFFFAOYSA-N
XLogP4.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one
CID 170318861
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide
CID 170318807
1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one
CID 170318823
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide
CID 170318866
ethyl N-[(3-chloro-2-fluorophenyl)sulfonylamino]carbamate
CID 47309506
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-3-propylurea
CID 116645815
2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid
CID 170318856
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
CID 119005529

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate?
The IUPAC name of ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate (CID 170369341) is ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate?
The InChIKey is LCKKEOXHDKZYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF5NO4S/c1-2-26-15(23)22-27(24,25)11-3-6(8(17)4-7(11)16)12-9(18)5-10(19)13(20)14(12)21/h3-5H,2H2,1H3,(H,22,23).
What are the key properties of ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate?
ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate has a molecular weight of 429.75 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 170369341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).