(3-methyloxolan-2-yl) benzenesulfonate

C11H14O4S — CID 141025105

IUPAC(3-methyloxolan-2-yl) benzenesulfonate
SMILESCC1CCOC1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9-7-8-14-11(9)15-16(12,13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyJSABFCJJRMQSGF-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.77
Rot. Bonds3

About (3-methyloxolan-2-yl) benzenesulfonate

(3-methyloxolan-2-yl) benzenesulfonate (PubChem CID 141025105) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is (3-methyloxolan-2-yl) benzenesulfonate.

Molecular Properties

Compound Name(3-methyloxolan-2-yl) benzenesulfonate
PubChem CID141025105
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name(3-methyloxolan-2-yl) benzenesulfonate
SMILESCC1CCOC1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9-7-8-14-11(9)15-16(12,13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyJSABFCJJRMQSGF-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylcyclohexyl) benzenesulfonate
CID 89440118
(2-methylcyclohexyl) benzenesulfonate
CID 12955852
(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate
CID 87334491
methyl benzenesulfonate;2-methyloxolane
CID 174653753
cyclooctyl benzenesulfonate
CID 89439910
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 51411368
(1R)-1-(benzenesulfonyl)-1-[(2S,3R)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 125114034
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 98117157
trimethylsilylmethyl benzenesulfonate
CID 23238373

Frequently Asked Questions

What is the IUPAC name of (3-methyloxolan-2-yl) benzenesulfonate?
The IUPAC name of (3-methyloxolan-2-yl) benzenesulfonate (CID 141025105) is (3-methyloxolan-2-yl) benzenesulfonate.
What is the SMILES notation for (3-methyloxolan-2-yl) benzenesulfonate?
The canonical SMILES for (3-methyloxolan-2-yl) benzenesulfonate is CC1CCOC1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (3-methyloxolan-2-yl) benzenesulfonate?
The InChIKey is JSABFCJJRMQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9-7-8-14-11(9)15-16(12,13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of (3-methyloxolan-2-yl) benzenesulfonate?
(3-methyloxolan-2-yl) benzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxolan-2-yl) benzenesulfonate is sourced from PubChem (CID 141025105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).