(4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate

C14H16ClFO4S — CID 154851388

IUPAC(4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate
SMILESO=Cc1cc(Cl)c(F)cc1OS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H16ClFO4S/c15-12-6-11(8-17)14(7-13(12)16)20-21(18,19)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
InChIKeyLHIZZFWCWJCLNO-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.58
Rot. Bonds5

About (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate

(4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate (PubChem CID 154851388) has the molecular formula C14H16ClFO4S and a molecular weight of 334.80 g/mol. Its IUPAC name is (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate.

Molecular Properties

Compound Name(4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate
PubChem CID154851388
Molecular FormulaC14H16ClFO4S
Molecular Weight334.80 g/mol
Exact Mass334.04
IUPAC Name(4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate
SMILESO=Cc1cc(Cl)c(F)cc1OS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H16ClFO4S/c15-12-6-11(8-17)14(7-13(12)16)20-21(18,19)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
InChIKeyLHIZZFWCWJCLNO-UHFFFAOYSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.58
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 (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate?
The IUPAC name of (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate (CID 154851388) is (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate.
What is the SMILES notation for (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate?
The canonical SMILES for (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate is O=Cc1cc(Cl)c(F)cc1OS(=O)(=O)CC1CCCCC1.
What is the InChIKey of (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate?
The InChIKey is LHIZZFWCWJCLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4S/c15-12-6-11(8-17)14(7-13(12)16)20-21(18,19)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2.
What are the key properties of (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate?
(4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate has a molecular weight of 334.80 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-fluoro-2-formylphenyl) cyclohexylmethanesulfonate is sourced from PubChem (CID 154851388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).