[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

C25H17ClO4S — CID 6262781

IUPAC[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C(/C=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H17ClO4S/c26-22-10-14-24(15-11-22)31(28,29)30-23-12-5-18(6-13-23)7-16-25(27)21-9-8-19-3-1-2-4-20(19)17-21/h1-17H/b16-7+
InChIKeyQCNGOEYXOVVEBX-FRKPEAEDSA-N
MW448.93 g/mol
LogP6.16
Rot. Bonds6

About [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 6262781) has the molecular formula C25H17ClO4S and a molecular weight of 448.93 g/mol. Its IUPAC name is [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID6262781
Molecular FormulaC25H17ClO4S
Molecular Weight448.93 g/mol
Exact Mass448.05
IUPAC Name[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C(/C=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H17ClO4S/c26-22-10-14-24(15-11-22)31(28,29)30-23-12-5-18(6-13-23)7-16-25(27)21-9-8-19-3-1-2-4-20(19)17-21/h1-17H/b16-7+
InChIKeyQCNGOEYXOVVEBX-FRKPEAEDSA-N
XLogP6.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
CID 92948753
(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
CID 175599093
3-(4-chlorophenyl)-1-phenanthren-3-ylprop-2-en-1-one
CID 2795097
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632
2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate
CID 7991083
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
(E)-3-(3-chloro-4-hydroxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 52771858
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
(E)-3-(6-hydroxynaphthalen-2-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 89077412

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (CID 6262781) is [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is O=C(/C=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is QCNGOEYXOVVEBX-FRKPEAEDSA-N. The full InChI is InChI=1S/C25H17ClO4S/c26-22-10-14-24(15-11-22)31(28,29)30-23-12-5-18(6-13-23)7-16-25(27)21-9-8-19-3-1-2-4-20(19)17-21/h1-17H/b16-7+.
What are the key properties of [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 448.93 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 6262781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).