[2-(oxan-2-yl)phenyl] methanesulfonate

C12H16O4S — CID 166653039

IUPAC[2-(oxan-2-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C1CCCCO1
InChIInChI=1S/C12H16O4S/c1-17(13,14)16-12-8-3-2-6-10(12)11-7-4-5-9-15-11/h2-3,6,8,11H,4-5,7,9H2,1H3
InChIKeyGORKFGLXAXHIPV-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.27
Rot. Bonds3

About [2-(oxan-2-yl)phenyl] methanesulfonate

[2-(oxan-2-yl)phenyl] methanesulfonate (PubChem CID 166653039) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is [2-(oxan-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-(oxan-2-yl)phenyl] methanesulfonate
PubChem CID166653039
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name[2-(oxan-2-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C1CCCCO1
InChIInChI=1S/C12H16O4S/c1-17(13,14)16-12-8-3-2-6-10(12)11-7-4-5-9-15-11/h2-3,6,8,11H,4-5,7,9H2,1H3
InChIKeyGORKFGLXAXHIPV-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(oxan-2-yl)phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 166653038
CID 166653038
2-[(2R)-oxan-2-yl]phenol
CID 92978074
[2-(oxan-2-yl)phenoxy]hydrazine;phenol
CID 174753789
ethyl 2-[2-(oxolan-2-yl)phenoxy]acetate
CID 118270818
2-(4,5,8-trimethoxynaphthalen-1-yl)oxane
CID 135036210
[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate
CID 87367459
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
[2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate
CID 174525956
methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate
CID 101021627
3-(oxan-2-yl)-1H-indole
CID 174577844
[2-(oxolan-2-yl)phenyl]methanol
CID 156806092
methyl 3-hydroxy-4-(oxan-2-yl)benzoate
CID 14046868

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-2-yl)phenyl] methanesulfonate?
The IUPAC name of [2-(oxan-2-yl)phenyl] methanesulfonate (CID 166653039) is [2-(oxan-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [2-(oxan-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [2-(oxan-2-yl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccccc1C1CCCCO1.
What is the InChIKey of [2-(oxan-2-yl)phenyl] methanesulfonate?
The InChIKey is GORKFGLXAXHIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-17(13,14)16-12-8-3-2-6-10(12)11-7-4-5-9-15-11/h2-3,6,8,11H,4-5,7,9H2,1H3.
What are the key properties of [2-(oxan-2-yl)phenyl] methanesulfonate?
[2-(oxan-2-yl)phenyl] methanesulfonate has a molecular weight of 256.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 166653039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).