(2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate

C18H9F5O3S — CID 87804707

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate
SMILESCOc1ccc(-c2csc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1
InChIInChI=1S/C18H9F5O3S/c1-25-10-4-2-8(3-5-10)9-6-11(27-7-9)18(24)26-17-15(22)13(20)12(19)14(21)16(17)23/h2-7H,1H3
InChIKeyIRYSPLMCGOOLGB-UHFFFAOYSA-N
MW400.32 g/mol
LogP5.34
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate (PubChem CID 87804707) has the molecular formula C18H9F5O3S and a molecular weight of 400.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate
PubChem CID87804707
Molecular FormulaC18H9F5O3S
Molecular Weight400.32 g/mol
Exact Mass400.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate
SMILESCOc1ccc(-c2csc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1
InChIInChI=1S/C18H9F5O3S/c1-25-10-4-2-8(3-5-10)9-6-11(27-7-9)18(24)26-17-15(22)13(20)12(19)14(21)16(17)23/h2-7H,1H3
InChIKeyIRYSPLMCGOOLGB-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 22305443
(E)-3-[4-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoyl chloride
CID 11161769
N-cyclohexyl-4-(4-methoxyphenyl)thiophene-2-carboxamide
CID 3374262
2-[4-[[4-(4-methoxyphenyl)thiophene-2-carbonyl]amino]phenyl]acetic acid
CID 10338959
1-[5-(4-fluorophenyl)-4-(4-methoxyphenyl)thiophen-2-yl]ethanone
CID 23372664
(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate
CID 29441342
(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid
CID 66513184
2-ethynyl-4-(4-methoxyphenyl)thiophene
CID 171393347
3-amino-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]propanamide
CID 119343360
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
methyl 4-(5-fluoropyrimidin-2-yl)thiophene-2-carboxylate
CID 169144684
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate (CID 87804707) is (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate is COc1ccc(-c2csc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate?
The InChIKey is IRYSPLMCGOOLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F5O3S/c1-25-10-4-2-8(3-5-10)9-6-11(27-7-9)18(24)26-17-15(22)13(20)12(19)14(21)16(17)23/h2-7H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate has a molecular weight of 400.32 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 87804707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).