(2-formylphenyl) methanesulfonate

C8H8O4S — CID 14444372

IUPAC(2-formylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C=O
InChIInChI=1S/C8H8O4S/c1-13(10,11)12-8-5-3-2-4-7(8)6-9/h2-6H,1H3
InChIKeyDMCHXCCICBJVMK-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.84
Rot. Bonds3

About (2-formylphenyl) methanesulfonate

(2-formylphenyl) methanesulfonate (PubChem CID 14444372) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is (2-formylphenyl) methanesulfonate.

Molecular Properties

Compound Name(2-formylphenyl) methanesulfonate
PubChem CID14444372
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Name(2-formylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C=O
InChIInChI=1S/C8H8O4S/c1-13(10,11)12-8-5-3-2-4-7(8)6-9/h2-6H,1H3
InChIKeyDMCHXCCICBJVMK-UHFFFAOYSA-N
XLogP0.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.84
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-formylphenyl) methanesulfonate?
The IUPAC name of (2-formylphenyl) methanesulfonate (CID 14444372) is (2-formylphenyl) methanesulfonate.
What is the SMILES notation for (2-formylphenyl) methanesulfonate?
The canonical SMILES for (2-formylphenyl) methanesulfonate is CS(=O)(=O)Oc1ccccc1C=O.
What is the InChIKey of (2-formylphenyl) methanesulfonate?
The InChIKey is DMCHXCCICBJVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-13(10,11)12-8-5-3-2-4-7(8)6-9/h2-6H,1H3.
What are the key properties of (2-formylphenyl) methanesulfonate?
(2-formylphenyl) methanesulfonate has a molecular weight of 200.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) methanesulfonate is sourced from PubChem (CID 14444372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).