(3-formylphenyl) chloromethanesulfonate

C8H7ClO4S — CID 15611734

IUPAC(3-formylphenyl) chloromethanesulfonate
SMILESO=Cc1cccc(OS(=O)(=O)CCl)c1
InChIInChI=1S/C8H7ClO4S/c9-6-14(11,12)13-8-3-1-2-7(4-8)5-10/h1-5H,6H2
InChIKeyYVYTZIQLNDAOEJ-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.40
Rot. Bonds4

About (3-formylphenyl) chloromethanesulfonate

(3-formylphenyl) chloromethanesulfonate (PubChem CID 15611734) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is (3-formylphenyl) chloromethanesulfonate.

Molecular Properties

Compound Name(3-formylphenyl) chloromethanesulfonate
PubChem CID15611734
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name(3-formylphenyl) chloromethanesulfonate
SMILESO=Cc1cccc(OS(=O)(=O)CCl)c1
InChIInChI=1S/C8H7ClO4S/c9-6-14(11,12)13-8-3-1-2-7(4-8)5-10/h1-5H,6H2
InChIKeyYVYTZIQLNDAOEJ-UHFFFAOYSA-N
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) chloromethanesulfonate?
The IUPAC name of (3-formylphenyl) chloromethanesulfonate (CID 15611734) is (3-formylphenyl) chloromethanesulfonate.
What is the SMILES notation for (3-formylphenyl) chloromethanesulfonate?
The canonical SMILES for (3-formylphenyl) chloromethanesulfonate is O=Cc1cccc(OS(=O)(=O)CCl)c1.
What is the InChIKey of (3-formylphenyl) chloromethanesulfonate?
The InChIKey is YVYTZIQLNDAOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c9-6-14(11,12)13-8-3-1-2-7(4-8)5-10/h1-5H,6H2.
What are the key properties of (3-formylphenyl) chloromethanesulfonate?
(3-formylphenyl) chloromethanesulfonate has a molecular weight of 234.66 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) chloromethanesulfonate is sourced from PubChem (CID 15611734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).