methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate

C13H24O5S — CID 106721827

IUPACmethyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate
SMILESCCCS(=O)(=O)CCOC1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H24O5S/c1-3-9-19(15,16)10-8-18-12-6-4-11(5-7-12)13(14)17-2/h11-12H,3-10H2,1-2H3
InChIKeyQGAYHTKZNSLFPM-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.56
Rot. Bonds7

About methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate

methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate (PubChem CID 106721827) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate
PubChem CID106721827
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Namemethyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate
SMILESCCCS(=O)(=O)CCOC1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H24O5S/c1-3-9-19(15,16)10-8-18-12-6-4-11(5-7-12)13(14)17-2/h11-12H,3-10H2,1-2H3
InChIKeyQGAYHTKZNSLFPM-UHFFFAOYSA-N
XLogP1.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate (CID 106721827) is methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate is CCCS(=O)(=O)CCOC1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate?
The InChIKey is QGAYHTKZNSLFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S/c1-3-9-19(15,16)10-8-18-12-6-4-11(5-7-12)13(14)17-2/h11-12H,3-10H2,1-2H3.
What are the key properties of methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate?
methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 106721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).