tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate

C18H24ClFO5S — CID 160725579

IUPACtert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate
SMILESC=C(F)C[C@@H](CS(=O)(=O)c1ccc(OCCCl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClFO5S/c1-13(20)11-14(17(21)25-18(2,3)4)12-26(22,23)16-7-5-15(6-8-16)24-10-9-19/h5-8,14H,1,9-12H2,2-4H3/t14-/m0/s1
InChIKeyRTQXMXDXJCALTM-AWEZNQCLSA-N
MW406.90 g/mol
LogP3.91
Rot. Bonds9

About tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate

tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate (PubChem CID 160725579) has the molecular formula C18H24ClFO5S and a molecular weight of 406.90 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate
PubChem CID160725579
Molecular FormulaC18H24ClFO5S
Molecular Weight406.90 g/mol
Exact Mass406.10
IUPAC Nametert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate
SMILESC=C(F)C[C@@H](CS(=O)(=O)c1ccc(OCCCl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClFO5S/c1-13(20)11-14(17(21)25-18(2,3)4)12-26(22,23)16-7-5-15(6-8-16)24-10-9-19/h5-8,14H,1,9-12H2,2-4H3/t14-/m0/s1
InChIKeyRTQXMXDXJCALTM-AWEZNQCLSA-N
XLogP3.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate
CID 148807965
tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate
CID 89120316
tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
CID 89120334
(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate
CID 158313075
2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 54075363
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one
CID 163215959
tert-butyl (2R)-2-[(4-methoxyphenyl)sulfonylmethyl]-3-methylbutanoate;methane;4-methoxybenzenesulfonyl chloride;[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]azanium;chloride
CID 164950660
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene
CID 161158431
ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate?
The IUPAC name of tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate (CID 160725579) is tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate is C=C(F)C[C@@H](CS(=O)(=O)c1ccc(OCCCl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate?
The InChIKey is RTQXMXDXJCALTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24ClFO5S/c1-13(20)11-14(17(21)25-18(2,3)4)12-26(22,23)16-7-5-15(6-8-16)24-10-9-19/h5-8,14H,1,9-12H2,2-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate?
tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate has a molecular weight of 406.90 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate is sourced from PubChem (CID 160725579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).