(2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate

C14H7F5O2S — CID 91199643

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C14H7F5O2S/c1-6-2-3-7(22-6)4-5-8(20)21-14-12(18)10(16)9(15)11(17)13(14)19/h2-5H,1H3
InChIKeySGPORPMGFOJDRH-UHFFFAOYSA-N
MW334.27 g/mol
LogP4.37
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate

(2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 91199643) has the molecular formula C14H7F5O2S and a molecular weight of 334.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID91199643
Molecular FormulaC14H7F5O2S
Molecular Weight334.27 g/mol
Exact Mass334.01
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C14H7F5O2S/c1-6-2-3-7(22-6)4-5-8(20)21-14-12(18)10(16)9(15)11(17)13(14)19/h2-5H,1H3
InChIKeySGPORPMGFOJDRH-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate (CID 91199643) is (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate is Cc1ccc(C=CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)s1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is SGPORPMGFOJDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5O2S/c1-6-2-3-7(22-6)4-5-8(20)21-14-12(18)10(16)9(15)11(17)13(14)19/h2-5H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate?
(2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 334.27 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 91199643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).