3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate

C11H18O5S2 — CID 144813239

IUPAC3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate
SMILESCC1C=CC(S(=O)(=O)OCCCS(C)(=O)=O)=CC1
InChIInChI=1S/C11H18O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyPNHLNZGFBOZSLK-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.25
Rot. Bonds6

About 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate

3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate (PubChem CID 144813239) has the molecular formula C11H18O5S2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate
PubChem CID144813239
Molecular FormulaC11H18O5S2
Molecular Weight294.39 g/mol
Exact Mass294.06
IUPAC Name3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate
SMILESCC1C=CC(S(=O)(=O)OCCCS(C)(=O)=O)=CC1
InChIInChI=1S/C11H18O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyPNHLNZGFBOZSLK-UHFFFAOYSA-N
XLogP1.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.25
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

5-(Methylsulfonylmethyl)cyclohexa-1,3-diene
CID 19811509
3-Methylsulfonylpropyl 4,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 123254925
Ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate
CID 135247047
5-[2-(1,6-Dimethylcyclohexa-2,4-dien-1-yl)sulfonylethylsulfonyl]-5,6-dimethylcyclohexa-1,3-diene
CID 141114695
1-(1,6-Dimethylcyclohexa-2,4-dien-1-yl)sulfonylethane-1,2-diol
CID 141326929
5-Methyl-6-methylsulfonylcyclohexa-1,3-diene
CID 142029713
6-Methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene
CID 146573511
5-(2-Methoxyethylsulfonyl)-5-methylcyclohexa-1,3-diene
CID 153521856

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate?
The IUPAC name of 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate (CID 144813239) is 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate.
What is the SMILES notation for 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate?
The canonical SMILES for 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate is CC1C=CC(S(=O)(=O)OCCCS(C)(=O)=O)=CC1.
What is the InChIKey of 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate?
The InChIKey is PNHLNZGFBOZSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate?
3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate has a molecular weight of 294.39 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 4-methylcyclohexa-1,5-diene-1-sulfonate is sourced from PubChem (CID 144813239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).