(4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate

C16H21ClO4S — CID 154856972

IUPAC(4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate
SMILESCc1cc(OS(=O)(=O)CC2CCCC(C)C2)c(C=O)cc1Cl
InChIInChI=1S/C16H21ClO4S/c1-11-4-3-5-13(6-11)10-22(19,20)21-16-7-12(2)15(17)8-14(16)9-18/h7-9,11,13H,3-6,10H2,1-2H3
InChIKeyFOCHWVATZIQCDN-UHFFFAOYSA-N
MW344.86 g/mol
LogP4.00
Rot. Bonds5

About (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate

(4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate (PubChem CID 154856972) has the molecular formula C16H21ClO4S and a molecular weight of 344.86 g/mol. Its IUPAC name is (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate.

Molecular Properties

Compound Name(4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate
PubChem CID154856972
Molecular FormulaC16H21ClO4S
Molecular Weight344.86 g/mol
Exact Mass344.08
IUPAC Name(4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate
SMILESCc1cc(OS(=O)(=O)CC2CCCC(C)C2)c(C=O)cc1Cl
InChIInChI=1S/C16H21ClO4S/c1-11-4-3-5-13(6-11)10-22(19,20)21-16-7-12(2)15(17)8-14(16)9-18/h7-9,11,13H,3-6,10H2,1-2H3
InChIKeyFOCHWVATZIQCDN-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 54.00
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-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate?
The IUPAC name of (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate (CID 154856972) is (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate.
What is the SMILES notation for (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate?
The canonical SMILES for (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate is Cc1cc(OS(=O)(=O)CC2CCCC(C)C2)c(C=O)cc1Cl.
What is the InChIKey of (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate?
The InChIKey is FOCHWVATZIQCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4S/c1-11-4-3-5-13(6-11)10-22(19,20)21-16-7-12(2)15(17)8-14(16)9-18/h7-9,11,13H,3-6,10H2,1-2H3.
What are the key properties of (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate?
(4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate has a molecular weight of 344.86 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-formyl-5-methylphenyl) (3-methylcyclohexyl)methanesulfonate is sourced from PubChem (CID 154856972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).