(2,4-dichloro-6-formylphenyl) methanesulfonate

C8H6Cl2O4S — CID 102451282

IUPAC(2,4-dichloro-6-formylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C8H6Cl2O4S/c1-15(12,13)14-8-5(4-11)2-6(9)3-7(8)10/h2-4H,1H3
InChIKeyOCLWCGAVXFNEKA-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.14
Rot. Bonds3

About (2,4-dichloro-6-formylphenyl) methanesulfonate

(2,4-dichloro-6-formylphenyl) methanesulfonate (PubChem CID 102451282) has the molecular formula C8H6Cl2O4S and a molecular weight of 269.10 g/mol. Its IUPAC name is (2,4-dichloro-6-formylphenyl) methanesulfonate.

Molecular Properties

Compound Name(2,4-dichloro-6-formylphenyl) methanesulfonate
PubChem CID102451282
Molecular FormulaC8H6Cl2O4S
Molecular Weight269.10 g/mol
Exact Mass267.94
IUPAC Name(2,4-dichloro-6-formylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C8H6Cl2O4S/c1-15(12,13)14-8-5(4-11)2-6(9)3-7(8)10/h2-4H,1H3
InChIKeyOCLWCGAVXFNEKA-UHFFFAOYSA-N
XLogP2.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-formylphenyl) methanesulfonate?
The IUPAC name of (2,4-dichloro-6-formylphenyl) methanesulfonate (CID 102451282) is (2,4-dichloro-6-formylphenyl) methanesulfonate.
What is the SMILES notation for (2,4-dichloro-6-formylphenyl) methanesulfonate?
The canonical SMILES for (2,4-dichloro-6-formylphenyl) methanesulfonate is CS(=O)(=O)Oc1c(Cl)cc(Cl)cc1C=O.
What is the InChIKey of (2,4-dichloro-6-formylphenyl) methanesulfonate?
The InChIKey is OCLWCGAVXFNEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4S/c1-15(12,13)14-8-5(4-11)2-6(9)3-7(8)10/h2-4H,1H3.
What are the key properties of (2,4-dichloro-6-formylphenyl) methanesulfonate?
(2,4-dichloro-6-formylphenyl) methanesulfonate has a molecular weight of 269.10 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-formylphenyl) methanesulfonate is sourced from PubChem (CID 102451282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).