[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate

C19H12Cl2O4S2 — CID 92948707

IUPAC[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate
SMILESO=C(/C=C\c1cccs1)c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C19H12Cl2O4S2/c20-14-5-9-17(21)19(12-14)27(23,24)25-15-6-3-13(4-7-15)18(22)10-8-16-2-1-11-26-16/h1-12H/b10-8-
InChIKeyARKMGMHJSPBTRC-NTMALXAHSA-N
MW439.34 g/mol
LogP5.72
Rot. Bonds6

About [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate

[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate (PubChem CID 92948707) has the molecular formula C19H12Cl2O4S2 and a molecular weight of 439.34 g/mol. Its IUPAC name is [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate
PubChem CID92948707
Molecular FormulaC19H12Cl2O4S2
Molecular Weight439.34 g/mol
Exact Mass437.96
IUPAC Name[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate
SMILESO=C(/C=C\c1cccs1)c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C19H12Cl2O4S2/c20-14-5-9-17(21)19(12-14)27(23,24)25-15-6-3-13(4-7-15)18(22)10-8-16-2-1-11-26-16/h1-12H/b10-8-
InChIKeyARKMGMHJSPBTRC-NTMALXAHSA-N
XLogP5.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate
CID 4555687
(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 138404247
(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 52694949
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
CID 3547433
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate
CID 21493519
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 74983119
(E)-1-(5-chloro-1-benzofuran-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 27105737

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate?
The IUPAC name of [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate (CID 92948707) is [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate?
The canonical SMILES for [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate is O=C(/C=C\c1cccs1)c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate?
The InChIKey is ARKMGMHJSPBTRC-NTMALXAHSA-N. The full InChI is InChI=1S/C19H12Cl2O4S2/c20-14-5-9-17(21)19(12-14)27(23,24)25-15-6-3-13(4-7-15)18(22)10-8-16-2-1-11-26-16/h1-12H/b10-8-.
What are the key properties of [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate?
[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate has a molecular weight of 439.34 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 92948707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).