2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid

C17H11Cl2FO3S — CID 18291707

IUPAC2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C17H11Cl2FO3S/c18-12-4-1-10(7-13(12)19)2-5-15(21)11-3-6-16(14(20)8-11)24-9-17(22)23/h1-8H,9H2,(H,22,23)/b5-2+
InChIKeyFDVVQNQZNUMWJN-GORDUTHDSA-N
MW385.24 g/mol
LogP5.21
Rot. Bonds6

About 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid

2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid (PubChem CID 18291707) has the molecular formula C17H11Cl2FO3S and a molecular weight of 385.24 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid
PubChem CID18291707
Molecular FormulaC17H11Cl2FO3S
Molecular Weight385.24 g/mol
Exact Mass383.98
IUPAC Name2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C17H11Cl2FO3S/c18-12-4-1-10(7-13(12)19)2-5-15(21)11-3-6-16(14(20)8-11)24-9-17(22)23/h1-8H,9H2,(H,22,23)/b5-2+
InChIKeyFDVVQNQZNUMWJN-GORDUTHDSA-N
XLogP5.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.24
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
CID 18131676
2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid
CID 18170906
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19569096
3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 54163165
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid (CID 18291707) is 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid is O=C(O)CSc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid?
The InChIKey is FDVVQNQZNUMWJN-GORDUTHDSA-N. The full InChI is InChI=1S/C17H11Cl2FO3S/c18-12-4-1-10(7-13(12)19)2-5-15(21)11-3-6-16(14(20)8-11)24-9-17(22)23/h1-8H,9H2,(H,22,23)/b5-2+.
What are the key properties of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid?
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid has a molecular weight of 385.24 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid is sourced from PubChem (CID 18291707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).