(4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate

C21H18O4S — CID 42625002

IUPAC(4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1
InChIInChI=1S/C21H18O4S/c1-15-8-11-19(12-9-15)26(23,24)25-18-10-13-20(16(2)22)21(14-18)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyMHIBODLLKCHCKP-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.63
Rot. Bonds5

About (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate

(4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate (PubChem CID 42625002) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate
PubChem CID42625002
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name(4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1
InChIInChI=1S/C21H18O4S/c1-15-8-11-19(12-9-15)26(23,24)25-18-10-13-20(16(2)22)21(14-18)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyMHIBODLLKCHCKP-UHFFFAOYSA-N
XLogP4.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
CID 5048592
(E)-3-(4-Hydroxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46933944
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate
CID 24989959
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate
CID 24990334
4-[4-(4-Acetylphenyl)sulfonyloxyphenyl]benzoic acid
CID 8901092
(5,8-Dioxonaphthalen-1-yl) 4-methylbenzenesulfonate
CID 13330358
4-(3-Oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzene-1-sulfonate
CID 5709406
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 44446877
[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 44446882
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate
CID 17386914
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] benzenesulfonate
CID 44446875
(5,8-Dioxonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 164615170

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate (CID 42625002) is (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate is CC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1.
What is the InChIKey of (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate?
The InChIKey is MHIBODLLKCHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S/c1-15-8-11-19(12-9-15)26(23,24)25-18-10-13-20(16(2)22)21(14-18)17-6-4-3-5-7-17/h3-14H,1-2H3.
What are the key properties of (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate?
(4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-phenylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 42625002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).