(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate

C17H24O4S — CID 86975743

IUPAC(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
SMILESCCC1CCCCC1OC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C17H24O4S/c1-3-14-6-4-5-7-16(14)21-17(18)15-10-8-13(9-11-15)12-22(2,19)20/h8-11,14,16H,3-7,12H2,1-2H3
InChIKeyCVPDTBJXNYNBBF-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.36
Rot. Bonds5

About (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate

(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate (PubChem CID 86975743) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
PubChem CID86975743
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
SMILESCCC1CCCCC1OC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C17H24O4S/c1-3-14-6-4-5-7-16(14)21-17(18)15-10-8-13(9-11-15)12-22(2,19)20/h8-11,14,16H,3-7,12H2,1-2H3
InChIKeyCVPDTBJXNYNBBF-UHFFFAOYSA-N
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate (CID 86975743) is (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate is CCC1CCCCC1OC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate?
The InChIKey is CVPDTBJXNYNBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-3-14-6-4-5-7-16(14)21-17(18)15-10-8-13(9-11-15)12-22(2,19)20/h8-11,14,16H,3-7,12H2,1-2H3.
What are the key properties of (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate?
(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate has a molecular weight of 324.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 86975743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).