[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate

C19H13BrO4S2 — CID 4555687

IUPAC[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate
SMILESO=C(C=Cc1cccs1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H13BrO4S2/c20-15-5-10-18(11-6-15)26(22,23)24-16-7-3-14(4-8-16)19(21)12-9-17-2-1-13-25-17/h1-13H
InChIKeySLUUZRPTTYEAET-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.17
Rot. Bonds6

About [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate

[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate (PubChem CID 4555687) has the molecular formula C19H13BrO4S2 and a molecular weight of 449.35 g/mol. Its IUPAC name is [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate
PubChem CID4555687
Molecular FormulaC19H13BrO4S2
Molecular Weight449.35 g/mol
Exact Mass447.94
IUPAC Name[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate
SMILESO=C(C=Cc1cccs1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H13BrO4S2/c20-15-5-10-18(11-6-15)26(22,23)24-16-7-3-14(4-8-16)19(21)12-9-17-2-1-13-25-17/h1-13H
InChIKeySLUUZRPTTYEAET-UHFFFAOYSA-N
XLogP5.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.17
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

[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
CID 3547433
[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate
CID 92948707
(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
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
(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
(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
CID 175599093
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate
CID 6266771
N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 23094788

Frequently Asked Questions

What is the IUPAC name of [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate?
The IUPAC name of [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate (CID 4555687) is [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate?
The canonical SMILES for [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate is O=C(C=Cc1cccs1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate?
The InChIKey is SLUUZRPTTYEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO4S2/c20-15-5-10-18(11-6-15)26(22,23)24-16-7-3-14(4-8-16)19(21)12-9-17-2-1-13-25-17/h1-13H.
What are the key properties of [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate?
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate has a molecular weight of 449.35 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 4555687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).