(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid

C19H16F2O6S — CID 22101944

IUPAC(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
SMILESCC(=O)OC/C(=C(\C(=O)O)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H16F2O6S/c1-11(22)27-10-15(12-3-6-14(7-4-12)28(2,25)26)18(19(23)24)13-5-8-16(20)17(21)9-13/h3-9H,10H2,1-2H3,(H,23,24)/b18-15+
InChIKeyUNQOYSVHZPCNGH-OBGWFSINSA-N
MW410.39 g/mol
LogP2.93
Rot. Bonds6

About (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid

(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid (PubChem CID 22101944) has the molecular formula C19H16F2O6S and a molecular weight of 410.39 g/mol. Its IUPAC name is (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
PubChem CID22101944
Molecular FormulaC19H16F2O6S
Molecular Weight410.39 g/mol
Exact Mass410.06
IUPAC Name(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
SMILESCC(=O)OC/C(=C(\C(=O)O)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H16F2O6S/c1-11(22)27-10-15(12-3-6-14(7-4-12)28(2,25)26)18(19(23)24)13-5-8-16(20)17(21)9-13/h3-9H,10H2,1-2H3,(H,23,24)/b18-15+
InChIKeyUNQOYSVHZPCNGH-OBGWFSINSA-N
XLogP2.93
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid?
The IUPAC name of (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid (CID 22101944) is (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid.
What is the SMILES notation for (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid?
The canonical SMILES for (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid is CC(=O)OC/C(=C(\C(=O)O)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid?
The InChIKey is UNQOYSVHZPCNGH-OBGWFSINSA-N. The full InChI is InChI=1S/C19H16F2O6S/c1-11(22)27-10-15(12-3-6-14(7-4-12)28(2,25)26)18(19(23)24)13-5-8-16(20)17(21)9-13/h3-9H,10H2,1-2H3,(H,23,24)/b18-15+.
What are the key properties of (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid?
(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid has a molecular weight of 410.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid is sourced from PubChem (CID 22101944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).