methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate

C11H11F5O3S — CID 132510965

IUPACmethyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(OC)cc1)S(F)(F)(F)(F)F
InChIInChI=1S/C11H11F5O3S/c1-18-9-5-3-8(4-6-9)7-10(11(17)19-2)20(12,13,14,15)16/h3-7H,1-2H3/b10-7+
InChIKeyVUTNGOLFMGSBBA-JXMROGBWSA-N
MW318.26 g/mol
LogP4.51
Rot. Bonds4

About methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate

methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate (PubChem CID 132510965) has the molecular formula C11H11F5O3S and a molecular weight of 318.26 g/mol. Its IUPAC name is methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate
PubChem CID132510965
Molecular FormulaC11H11F5O3S
Molecular Weight318.26 g/mol
Exact Mass318.03
IUPAC Namemethyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(OC)cc1)S(F)(F)(F)(F)F
InChIInChI=1S/C11H11F5O3S/c1-18-9-5-3-8(4-6-9)7-10(11(17)19-2)20(12,13,14,15)16/h3-7H,1-2H3/b10-7+
InChIKeyVUTNGOLFMGSBBA-JXMROGBWSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enal
CID 10965119
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974440
2-methoxy-3-(4-methoxyphenyl)prop-2-enamide
CID 165349278
methyl 3-(4-methoxyphenyl)-2-(2-oxoethoxy)prop-2-enoate
CID 141015073
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 102356904
methyl (E,4E)-2-methoxy-4-[(4-methoxyphenyl)methylidene]hex-2-enoate
CID 139785089
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate (CID 132510965) is methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate is COC(=O)/C(=C\c1ccc(OC)cc1)S(F)(F)(F)(F)F.
What is the InChIKey of methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate?
The InChIKey is VUTNGOLFMGSBBA-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11F5O3S/c1-18-9-5-3-8(4-6-9)7-10(11(17)19-2)20(12,13,14,15)16/h3-7H,1-2H3/b10-7+.
What are the key properties of methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate?
methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate has a molecular weight of 318.26 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate is sourced from PubChem (CID 132510965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).