(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate

C21H15IO4S — CID 175599093

IUPAC(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)Oc2ccc(I)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H15IO4S/c22-18-9-11-19(12-10-18)26-27(24,25)20-13-6-16(7-14-20)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8+
InChIKeyPGUZJXHBBDUHDH-OVCLIPMQSA-N
MW490.32 g/mol
LogP4.95
Rot. Bonds6

About (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate

(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate (PubChem CID 175599093) has the molecular formula C21H15IO4S and a molecular weight of 490.32 g/mol. Its IUPAC name is (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate.

Molecular Properties

Compound Name(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
PubChem CID175599093
Molecular FormulaC21H15IO4S
Molecular Weight490.32 g/mol
Exact Mass489.97
IUPAC Name(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)Oc2ccc(I)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H15IO4S/c22-18-9-11-19(12-10-18)26-27(24,25)20-13-6-16(7-14-20)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8+
InChIKeyPGUZJXHBBDUHDH-OVCLIPMQSA-N
XLogP4.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 6262781
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
[4-(4-iodophenyl)sulfonyloxyphenyl]-diphenylsulfanium chloride
CID 175907983
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 71834051
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
CID 92948753
[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate
CID 175271068
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate?
The IUPAC name of (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate (CID 175599093) is (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate.
What is the SMILES notation for (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate?
The canonical SMILES for (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate is O=C(/C=C/c1ccc(S(=O)(=O)Oc2ccc(I)cc2)cc1)c1ccccc1.
What is the InChIKey of (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate?
The InChIKey is PGUZJXHBBDUHDH-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H15IO4S/c22-18-9-11-19(12-10-18)26-27(24,25)20-13-6-16(7-14-20)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8+.
What are the key properties of (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate?
(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate has a molecular weight of 490.32 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate is sourced from PubChem (CID 175599093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).