tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate

C14H17ClFNO4S — CID 170637786

IUPACtert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(\F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClFNO4S/c1-14(2,3)21-13(18)17-9-8-12(16)22(19,20)11-6-4-10(15)5-7-11/h4-8H,9H2,1-3H3,(H,17,18)/b12-8+
InChIKeyAJYYRDSRABFCKW-XYOKQWHBSA-N
MW349.81 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate (PubChem CID 170637786) has the molecular formula C14H17ClFNO4S and a molecular weight of 349.81 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate
PubChem CID170637786
Molecular FormulaC14H17ClFNO4S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Nametert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(\F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClFNO4S/c1-14(2,3)21-13(18)17-9-8-12(16)22(19,20)11-6-4-10(15)5-7-11/h4-8H,9H2,1-3H3,(H,17,18)/b12-8+
InChIKeyAJYYRDSRABFCKW-XYOKQWHBSA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate (CID 170637786) is tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C(\F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate?
The InChIKey is AJYYRDSRABFCKW-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H17ClFNO4S/c1-14(2,3)21-13(18)17-9-8-12(16)22(19,20)11-6-4-10(15)5-7-11/h4-8H,9H2,1-3H3,(H,17,18)/b12-8+.
What are the key properties of tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate has a molecular weight of 349.81 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 170637786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).