3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate

C12H20O5S2 — CID 123254925

IUPAC3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1=CC(C)C(S(=O)(=O)OCCCS(C)(=O)=O)C=C1
InChIInChI=1S/C12H20O5S2/c1-10-5-6-12(11(2)9-10)19(15,16)17-7-4-8-18(3,13)14/h5-6,9,11-12H,4,7-8H2,1-3H3
InChIKeyMZTDVCKVVIJAJJ-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.29
Rot. Bonds6

About 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate

3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 123254925) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate
PubChem CID123254925
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1=CC(C)C(S(=O)(=O)OCCCS(C)(=O)=O)C=C1
InChIInChI=1S/C12H20O5S2/c1-10-5-6-12(11(2)9-10)19(15,16)17-7-4-8-18(3,13)14/h5-6,9,11-12H,4,7-8H2,1-3H3
InChIKeyMZTDVCKVVIJAJJ-UHFFFAOYSA-N
XLogP1.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene
CID 71286530
5-(4-Methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene
CID 135227770
Ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate
CID 135247047
3-Methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate
CID 144813239
6-Methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene
CID 146573511
5-(2-Methoxyethylsulfonyl)-5-methylcyclohexa-1,3-diene
CID 153521856
2-Ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene
CID 166883316
2-Methylpropyl 1,4-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 172225206
1,4-Dimethylcyclohexa-2,4-diene-1-sulfonic acid;ethyl methanesulfonate
CID 175982983

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate (CID 123254925) is 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate is CC1=CC(C)C(S(=O)(=O)OCCCS(C)(=O)=O)C=C1.
What is the InChIKey of 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is MZTDVCKVVIJAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-10-5-6-12(11(2)9-10)19(15,16)17-7-4-8-18(3,13)14/h5-6,9,11-12H,4,7-8H2,1-3H3.
What are the key properties of 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 308.42 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 123254925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).