(3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate

C13H17ClO4S — CID 166237619

IUPAC(3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate
SMILESCc1ccc(OS(=O)(=O)CC2CCCOC2)cc1Cl
InChIInChI=1S/C13H17ClO4S/c1-10-4-5-12(7-13(10)14)18-19(15,16)9-11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyFIMYHZCEKGJODX-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.78
Rot. Bonds4

About (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate

(3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate (PubChem CID 166237619) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate
PubChem CID166237619
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Name(3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate
SMILESCc1ccc(OS(=O)(=O)CC2CCCOC2)cc1Cl
InChIInChI=1S/C13H17ClO4S/c1-10-4-5-12(7-13(10)14)18-19(15,16)9-11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyFIMYHZCEKGJODX-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate?
The IUPAC name of (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate (CID 166237619) is (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate.
What is the SMILES notation for (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate?
The canonical SMILES for (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate is Cc1ccc(OS(=O)(=O)CC2CCCOC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate?
The InChIKey is FIMYHZCEKGJODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-10-4-5-12(7-13(10)14)18-19(15,16)9-11-3-2-6-17-8-11/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate?
(3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate has a molecular weight of 304.80 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl) oxan-3-ylmethanesulfonate is sourced from PubChem (CID 166237619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).