cyclohexa-1,5-dien-1-ylmethyl methanesulfonate

C8H12O3S — CID 163680872

IUPACcyclohexa-1,5-dien-1-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1=CCCC=C1
InChIInChI=1S/C8H12O3S/c1-12(9,10)11-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyJKSLKICRUXXVFF-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.24
Rot. Bonds3

About cyclohexa-1,5-dien-1-ylmethyl methanesulfonate

cyclohexa-1,5-dien-1-ylmethyl methanesulfonate (PubChem CID 163680872) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl methanesulfonate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl methanesulfonate
PubChem CID163680872
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1=CCCC=C1
InChIInChI=1S/C8H12O3S/c1-12(9,10)11-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyJKSLKICRUXXVFF-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoethoxymethyl)cyclohexa-1,3-diene
CID 144572735
2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-1-methylcyclohexa-1,3-diene
CID 144519200
cyclohexa-1,5-dien-1-ylmethyl 4-amino-2,2,3,3-tetramethylbutanoate
CID 142457192
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
2-(cyclohexa-1,5-dien-1-ylmethoxy)-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 142532065
3-(cyclohexa-1,5-dien-1-ylmethoxy)cyclobutan-1-ol
CID 177027220
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 143746438
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
CID 145192095
2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine
CID 143702950
2-[[(2Z,4Z)-4-ethylhepta-2,4-dienoxy]methyl]cyclohexa-1,3-diene
CID 146614259
(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
CID 166895563

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl methanesulfonate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl methanesulfonate (CID 163680872) is cyclohexa-1,5-dien-1-ylmethyl methanesulfonate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl methanesulfonate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl methanesulfonate is CS(=O)(=O)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl methanesulfonate?
The InChIKey is JKSLKICRUXXVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-12(9,10)11-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl methanesulfonate?
cyclohexa-1,5-dien-1-ylmethyl methanesulfonate has a molecular weight of 188.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl methanesulfonate is sourced from PubChem (CID 163680872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).