(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate

C19H28O4S — CID 55328831

IUPAC(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
SMILESCC(C)(C)C1CCC(OC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H28O4S/c1-19(2,3)16-9-11-17(12-10-16)23-18(20)15-7-5-14(6-8-15)13-24(4,21)22/h5-8,16-17H,9-13H2,1-4H3
InChIKeyNMMJEJACPIJKQL-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.99
Rot. Bonds4

About (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate

(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate (PubChem CID 55328831) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
PubChem CID55328831
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
SMILESCC(C)(C)C1CCC(OC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H28O4S/c1-19(2,3)16-9-11-17(12-10-16)23-18(20)15-7-5-14(6-8-15)13-24(4,21)22/h5-8,16-17H,9-13H2,1-4H3
InChIKeyNMMJEJACPIJKQL-UHFFFAOYSA-N
XLogP3.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91724643
[1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate
CID 99807135
(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 86975743
(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
CID 82179752
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
(4-tert-butylcyclohexyl) 3-hydroxybenzoate
CID 82096880
(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate
CID 4274500
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
CID 173265590
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
CID 3471491
[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753150

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate (CID 55328831) is (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate is CC(C)(C)C1CCC(OC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate?
The InChIKey is NMMJEJACPIJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S/c1-19(2,3)16-9-11-17(12-10-16)23-18(20)15-7-5-14(6-8-15)13-24(4,21)22/h5-8,16-17H,9-13H2,1-4H3.
What are the key properties of (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate?
(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate has a molecular weight of 352.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 55328831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).