4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene

C18H20O3S — CID 123774029

IUPAC4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene
SMILESCC=C(C)Oc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H20O3S/c1-5-15(4)21-16-7-10-17(11-8-16)22(19,20)18-9-6-13(2)14(3)12-18/h5-12H,1-4H3
InChIKeyKCUBLGGFBZUHQD-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.44
Rot. Bonds4

About 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene

4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene (PubChem CID 123774029) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene
PubChem CID123774029
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene
SMILESCC=C(C)Oc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H20O3S/c1-5-15(4)21-16-7-10-17(11-8-16)22(19,20)18-9-6-13(2)14(3)12-18/h5-12H,1-4H3
InChIKeyKCUBLGGFBZUHQD-UHFFFAOYSA-N
XLogP4.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylphenyl)sulfonyl-2-methylphenol
CID 20719205
tetrakis(bis(3,4-dimethylphenyl)methanone);tetrakis(4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene);tris(4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene)
CID 157174733
1-[(Z)-but-2-en-2-yl]oxy-4-methylbenzene
CID 89339068
4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
CID 58427648
4-(4-ethyl-3-methylphenyl)sulfonyl-1,2-dimethylbenzene
CID 90181116
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene
CID 3090076
1-[(E)-but-2-en-2-yl]oxy-4-chlorobenzene
CID 143390143
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate
CID 141006111
1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene
CID 142950692
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene?
The IUPAC name of 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene (CID 123774029) is 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene?
The canonical SMILES for 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene is CC=C(C)Oc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene?
The InChIKey is KCUBLGGFBZUHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-5-15(4)21-16-7-10-17(11-8-16)22(19,20)18-9-6-13(2)14(3)12-18/h5-12H,1-4H3.
What are the key properties of 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene?
4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene has a molecular weight of 316.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-2-en-2-yloxyphenyl)sulfonyl-1,2-dimethylbenzene is sourced from PubChem (CID 123774029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).