[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate

C25H24O4S — CID 4113859

IUPAC[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1ccc(C(=O)C=Cc2ccc(OS(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1
InChIInChI=1S/C25H24O4S/c1-17-5-10-22(11-6-17)24(26)14-9-21-7-12-23(13-8-21)29-30(27,28)25-19(3)15-18(2)16-20(25)4/h5-16H,1-4H3
InChIKeyXWJAMQNDCPTXIN-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.58
Rot. Bonds6

About [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate

[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 4113859) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID4113859
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Name[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1ccc(C(=O)C=Cc2ccc(OS(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1
InChIInChI=1S/C25H24O4S/c1-17-5-10-22(11-6-17)24(26)14-9-21-7-12-23(13-8-21)29-30(27,28)25-19(3)15-18(2)16-20(25)4/h5-16H,1-4H3
InChIKeyXWJAMQNDCPTXIN-UHFFFAOYSA-N
XLogP5.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.58
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

4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
(E)-1-(2-hydroxy-3,5-dimethylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 7575127
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate (CID 4113859) is [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate is Cc1ccc(C(=O)C=Cc2ccc(OS(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1.
What is the InChIKey of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is XWJAMQNDCPTXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S/c1-17-5-10-22(11-6-17)24(26)14-9-21-7-12-23(13-8-21)29-30(27,28)25-19(3)15-18(2)16-20(25)4/h5-16H,1-4H3.
What are the key properties of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 420.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 4113859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).