[(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate

C27H26ClFO4S — CID 86609146

IUPAC[(2R)-2-[2-(4-chloro-2-methylphenyl)-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)cc1C
InChIInChI=1S/C27H26ClFO4S/c1-5-7-20-10-15-25(29)26(24-14-11-21(28)16-19(24)4)27(20)33-22(6-2)17-32-34(30,31)23-12-8-18(3)9-13-23/h5-16,22H,2,17H2,1,3-4H3/t22-/m1/s1
InChIKeyVPLIABRYFRAPFW-JOCHJYFZSA-N
MW501.02 g/mol
LogP7.13
Rot. Bonds9

About [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate

[(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate (PubChem CID 86609146) has the molecular formula C27H26ClFO4S and a molecular weight of 501.02 g/mol. Its IUPAC name is [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate
PubChem CID86609146
Molecular FormulaC27H26ClFO4S
Molecular Weight501.02 g/mol
Exact Mass500.12
IUPAC Name[(2R)-2-[2-(4-chloro-2-methylphenyl)-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)cc1C
InChIInChI=1S/C27H26ClFO4S/c1-5-7-20-10-15-25(29)26(24-14-11-21(28)16-19(24)4)27(20)33-22(6-2)17-32-34(30,31)23-12-8-18(3)9-13-23/h5-16,22H,2,17H2,1,3-4H3/t22-/m1/s1
InChIKeyVPLIABRYFRAPFW-JOCHJYFZSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 57.13
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate (CID 86609146) is [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[2-(4-chloro-2-methylphenyl)-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)cc1C.
What is the InChIKey of [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is VPLIABRYFRAPFW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26ClFO4S/c1-5-7-20-10-15-25(29)26(24-14-11-21(28)16-19(24)4)27(20)33-22(6-2)17-32-34(30,31)23-12-8-18(3)9-13-23/h5-16,22H,2,17H2,1,3-4H3/t22-/m1/s1.
What are the key properties of [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate?
[(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 501.02 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86609146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).