(2,4-difluoro-3-formylphenyl) propane-1-sulfonate

C10H10F2O4S — CID 90735941

IUPAC(2,4-difluoro-3-formylphenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(F)c(C=O)c1F
InChIInChI=1S/C10H10F2O4S/c1-2-5-17(14,15)16-9-4-3-8(11)7(6-13)10(9)12/h3-4,6H,2,5H2,1H3
InChIKeyZVLLYEKOPVZHGR-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.90
Rot. Bonds5

About (2,4-difluoro-3-formylphenyl) propane-1-sulfonate

(2,4-difluoro-3-formylphenyl) propane-1-sulfonate (PubChem CID 90735941) has the molecular formula C10H10F2O4S and a molecular weight of 264.25 g/mol. Its IUPAC name is (2,4-difluoro-3-formylphenyl) propane-1-sulfonate.

Molecular Properties

Compound Name(2,4-difluoro-3-formylphenyl) propane-1-sulfonate
PubChem CID90735941
Molecular FormulaC10H10F2O4S
Molecular Weight264.25 g/mol
Exact Mass264.03
IUPAC Name(2,4-difluoro-3-formylphenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(F)c(C=O)c1F
InChIInChI=1S/C10H10F2O4S/c1-2-5-17(14,15)16-9-4-3-8(11)7(6-13)10(9)12/h3-4,6H,2,5H2,1H3
InChIKeyZVLLYEKOPVZHGR-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.90
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-difluoro-3-formylphenyl) propane-1-sulfonate?
The IUPAC name of (2,4-difluoro-3-formylphenyl) propane-1-sulfonate (CID 90735941) is (2,4-difluoro-3-formylphenyl) propane-1-sulfonate.
What is the SMILES notation for (2,4-difluoro-3-formylphenyl) propane-1-sulfonate?
The canonical SMILES for (2,4-difluoro-3-formylphenyl) propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(F)c(C=O)c1F.
What is the InChIKey of (2,4-difluoro-3-formylphenyl) propane-1-sulfonate?
The InChIKey is ZVLLYEKOPVZHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4S/c1-2-5-17(14,15)16-9-4-3-8(11)7(6-13)10(9)12/h3-4,6H,2,5H2,1H3.
What are the key properties of (2,4-difluoro-3-formylphenyl) propane-1-sulfonate?
(2,4-difluoro-3-formylphenyl) propane-1-sulfonate has a molecular weight of 264.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-3-formylphenyl) propane-1-sulfonate is sourced from PubChem (CID 90735941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).