[(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate

C26H23Cl2FO4S — CID 173140044

IUPAC[(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@@H](COS(=O)(=O)c1ccc(C)cc1)Oc1c(C=CC)ccc(F)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H23Cl2FO4S/c1-4-6-18-9-14-24(29)25(22-13-10-19(27)15-23(22)28)26(18)33-20(5-2)16-32-34(30,31)21-11-7-17(3)8-12-21/h4-15,20H,2,16H2,1,3H3/t20-/m0/s1
InChIKeyIANFPRCTVOHVLE-FQEVSTJZSA-N
MW521.44 g/mol
LogP7.48
Rot. Bonds9

About [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate

[(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate (PubChem CID 173140044) has the molecular formula C26H23Cl2FO4S and a molecular weight of 521.44 g/mol. Its IUPAC name is [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate
PubChem CID173140044
Molecular FormulaC26H23Cl2FO4S
Molecular Weight521.44 g/mol
Exact Mass520.07
IUPAC Name[(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@@H](COS(=O)(=O)c1ccc(C)cc1)Oc1c(C=CC)ccc(F)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H23Cl2FO4S/c1-4-6-18-9-14-24(29)25(22-13-10-19(27)15-23(22)28)26(18)33-20(5-2)16-32-34(30,31)21-11-7-17(3)8-12-21/h4-15,20H,2,16H2,1,3H3/t20-/m0/s1
InChIKeyIANFPRCTVOHVLE-FQEVSTJZSA-N
XLogP7.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate
CID 86609146
2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate
CID 72830032
2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate
CID 22734542
[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673
(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
CID 118407559
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate (CID 173140044) is [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate is C=C[C@@H](COS(=O)(=O)c1ccc(C)cc1)Oc1c(C=CC)ccc(F)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is IANFPRCTVOHVLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23Cl2FO4S/c1-4-6-18-9-14-24(29)25(22-13-10-19(27)15-23(22)28)26(18)33-20(5-2)16-32-34(30,31)21-11-7-17(3)8-12-21/h4-15,20H,2,16H2,1,3H3/t20-/m0/s1.
What are the key properties of [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate?
[(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 521.44 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 173140044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).