[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate

C16H16O3S2 — CID 134921130

IUPAC[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
SMILESCS/C(=C/c1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16O3S2/c1-13-8-10-15(11-9-13)21(17,18)19-16(20-2)12-14-6-4-3-5-7-14/h3-12H,1-2H3/b16-12+
InChIKeyZKZRIUXWEBEOOI-FOWTUZBSSA-N
MW320.44 g/mol
LogP4.06
Rot. Bonds5

About [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate

[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate (PubChem CID 134921130) has the molecular formula C16H16O3S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
PubChem CID134921130
Molecular FormulaC16H16O3S2
Molecular Weight320.44 g/mol
Exact Mass320.05
IUPAC Name[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
SMILESCS/C(=C/c1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16O3S2/c1-13-8-10-15(11-9-13)21(17,18)19-16(20-2)12-14-6-4-3-5-7-14/h3-12H,1-2H3/b16-12+
InChIKeyZKZRIUXWEBEOOI-FOWTUZBSSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
CID 172832432
CID 172832432
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
N-[(E)-1-chloro-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 155490363
1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene
CID 100923020
[(Z)-3-(1,3-benzodioxol-5-yl)-3,3-difluoro-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 132564560
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N-[(E)-1-[bis(benzenesulfonyl)amino]-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 122208299
N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 135033918
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950

Frequently Asked Questions

What is the IUPAC name of [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate (CID 134921130) is [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate is CS/C(=C/c1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate?
The InChIKey is ZKZRIUXWEBEOOI-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H16O3S2/c1-13-8-10-15(11-9-13)21(17,18)19-16(20-2)12-14-6-4-3-5-7-14/h3-12H,1-2H3/b16-12+.
What are the key properties of [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate?
[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate has a molecular weight of 320.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134921130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).