2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate

C25H25ClO4S — CID 118712742

IUPAC2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25ClO4S/c1-31(27,28)30-19-18-29-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15H,16-19H2,1H3/b25-24-
InChIKeyMJBPROWMPHUIAA-IZHYLOQSSA-N
MW456.99 g/mol
LogP5.63
Rot. Bonds10

About 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate

2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate (PubChem CID 118712742) has the molecular formula C25H25ClO4S and a molecular weight of 456.99 g/mol. Its IUPAC name is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate
PubChem CID118712742
Molecular FormulaC25H25ClO4S
Molecular Weight456.99 g/mol
Exact Mass456.12
IUPAC Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25ClO4S/c1-31(27,28)30-19-18-29-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15H,16-19H2,1H3/b25-24-
InChIKeyMJBPROWMPHUIAA-IZHYLOQSSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate (CID 118712742) is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate?
The InChIKey is MJBPROWMPHUIAA-IZHYLOQSSA-N. The full InChI is InChI=1S/C25H25ClO4S/c1-31(27,28)30-19-18-29-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15H,16-19H2,1H3/b25-24-.
What are the key properties of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate?
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate has a molecular weight of 456.99 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 118712742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).