methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate

C20H20F2O3S — CID 162623339

IUPACmethyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate
SMILESCOC(=O)c1ccccc1CC[C@H](C=C(F)F)Sc1ccc(OC)cc1
InChIInChI=1S/C20H20F2O3S/c1-24-15-8-11-16(12-9-15)26-17(13-19(21)22)10-7-14-5-3-4-6-18(14)20(23)25-2/h3-6,8-9,11-13,17H,7,10H2,1-2H3/t17-/m1/s1
InChIKeyCIKHUXDUGUCJBR-QGZVFWFLSA-N
MW378.44 g/mol
LogP5.36
Rot. Bonds8

About methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate

methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate (PubChem CID 162623339) has the molecular formula C20H20F2O3S and a molecular weight of 378.44 g/mol. Its IUPAC name is methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate
PubChem CID162623339
Molecular FormulaC20H20F2O3S
Molecular Weight378.44 g/mol
Exact Mass378.11
IUPAC Namemethyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate
SMILESCOC(=O)c1ccccc1CC[C@H](C=C(F)F)Sc1ccc(OC)cc1
InChIInChI=1S/C20H20F2O3S/c1-24-15-8-11-16(12-9-15)26-17(13-19(21)22)10-7-14-5-3-4-6-18(14)20(23)25-2/h3-6,8-9,11-13,17H,7,10H2,1-2H3/t17-/m1/s1
InChIKeyCIKHUXDUGUCJBR-QGZVFWFLSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate?
The IUPAC name of methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate (CID 162623339) is methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate.
What is the SMILES notation for methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate?
The canonical SMILES for methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate is COC(=O)c1ccccc1CC[C@H](C=C(F)F)Sc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate?
The InChIKey is CIKHUXDUGUCJBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20F2O3S/c1-24-15-8-11-16(12-9-15)26-17(13-19(21)22)10-7-14-5-3-4-6-18(14)20(23)25-2/h3-6,8-9,11-13,17H,7,10H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate?
methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate has a molecular weight of 378.44 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]benzoate is sourced from PubChem (CID 162623339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).