(1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate

C12H17O3S2+ — CID 23220593

IUPAC(1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC[S+]2C)cc1
InChIInChI=1S/C12H17O3S2/c1-10-5-7-11(8-6-10)17(13,14)15-12-4-3-9-16(12)2/h5-8,12H,3-4,9H2,1-2H3/q+1
InChIKeyFYVSHNFZXVAYKD-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.07
Rot. Bonds3

About (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate

(1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate (PubChem CID 23220593) has the molecular formula C12H17O3S2+ and a molecular weight of 273.40 g/mol. Its IUPAC name is (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate
PubChem CID23220593
Molecular FormulaC12H17O3S2+
Molecular Weight273.40 g/mol
Exact Mass273.06
IUPAC Name(1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC[S+]2C)cc1
InChIInChI=1S/C12H17O3S2/c1-10-5-7-11(8-6-10)17(13,14)15-12-4-3-9-16(12)2/h5-8,12H,3-4,9H2,1-2H3/q+1
InChIKeyFYVSHNFZXVAYKD-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 101100496
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927

Frequently Asked Questions

What is the IUPAC name of (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate (CID 23220593) is (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC[S+]2C)cc1.
What is the InChIKey of (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate?
The InChIKey is FYVSHNFZXVAYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O3S2/c1-10-5-7-11(8-6-10)17(13,14)15-12-4-3-9-16(12)2/h5-8,12H,3-4,9H2,1-2H3/q+1.
What are the key properties of (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate?
(1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate has a molecular weight of 273.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 23220593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).