(E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one

C17H15ClO4S — CID 160801068

IUPAC(E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1)CO
InChIInChI=1S/C17H15ClO4S/c18-15-6-9-17(10-7-15)23(21,22)12-14-3-1-13(2-4-14)5-8-16(20)11-19/h1-10,19H,11-12H2/b8-5+
InChIKeySDBPCQMTAUBRJE-VMPITWQZSA-N
MW350.82 g/mol
LogP2.89
Rot. Bonds6

About (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one

(E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 160801068) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one
PubChem CID160801068
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Name(E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1)CO
InChIInChI=1S/C17H15ClO4S/c18-15-6-9-17(10-7-15)23(21,22)12-14-3-1-13(2-4-14)5-8-16(20)11-19/h1-10,19H,11-12H2/b8-5+
InChIKeySDBPCQMTAUBRJE-VMPITWQZSA-N
XLogP2.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one (CID 160801068) is (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one is O=C(/C=C/c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1)CO.
What is the InChIKey of (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is SDBPCQMTAUBRJE-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15ClO4S/c18-15-6-9-17(10-7-15)23(21,22)12-14-3-1-13(2-4-14)5-8-16(20)11-19/h1-10,19H,11-12H2/b8-5+.
What are the key properties of (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 350.82 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 160801068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).