(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid

C19H17ClO6S — CID 11675901

IUPAC(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
SMILESCC(=O)OC/C(=C(\C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)CCl)cc1
InChIInChI=1S/C19H17ClO6S/c1-13(21)26-11-17(18(19(22)23)15-5-3-2-4-6-15)14-7-9-16(10-8-14)27(24,25)12-20/h2-10H,11-12H2,1H3,(H,22,23)/b18-17+
InChIKeyLZGXHEJTAJBYIQ-ISLYRVAYSA-N
MW408.86 g/mol
LogP3.22
Rot. Bonds7

About (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid

(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid (PubChem CID 11675901) has the molecular formula C19H17ClO6S and a molecular weight of 408.86 g/mol. Its IUPAC name is (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
PubChem CID11675901
Molecular FormulaC19H17ClO6S
Molecular Weight408.86 g/mol
Exact Mass408.04
IUPAC Name(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
SMILESCC(=O)OC/C(=C(\C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)CCl)cc1
InChIInChI=1S/C19H17ClO6S/c1-13(21)26-11-17(18(19(22)23)15-5-3-2-4-6-15)14-7-9-16(10-8-14)27(24,25)12-20/h2-10H,11-12H2,1H3,(H,22,23)/b18-17+
InChIKeyLZGXHEJTAJBYIQ-ISLYRVAYSA-N
XLogP3.22
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
CID 13382269
[(Z)-2,3-dihydroxy-3-phenylprop-2-enyl] acetate
CID 70189068
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 91028318
(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 69412330
2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914

Frequently Asked Questions

What is the IUPAC name of (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid?
The IUPAC name of (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid (CID 11675901) is (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid?
The canonical SMILES for (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid is CC(=O)OC/C(=C(\C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)CCl)cc1.
What is the InChIKey of (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid?
The InChIKey is LZGXHEJTAJBYIQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H17ClO6S/c1-13(21)26-11-17(18(19(22)23)15-5-3-2-4-6-15)14-7-9-16(10-8-14)27(24,25)12-20/h2-10H,11-12H2,1H3,(H,22,23)/b18-17+.
What are the key properties of (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid?
(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid has a molecular weight of 408.86 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid is sourced from PubChem (CID 11675901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).