ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate

C17H24O4S — CID 146474723

IUPACethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OS(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C17H24O4S/c1-3-13-5-11-16(12-6-13)22(19)21-15-9-7-14(8-10-15)17(18)20-4-2/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3
InChIKeyICHZIDGOVYBOHT-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate

ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate (PubChem CID 146474723) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate
PubChem CID146474723
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Nameethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OS(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C17H24O4S/c1-3-13-5-11-16(12-6-13)22(19)21-15-9-7-14(8-10-15)17(18)20-4-2/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3
InChIKeyICHZIDGOVYBOHT-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate (CID 146474723) is ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(OS(=O)c2ccc(CC)cc2)CC1.
What is the InChIKey of ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate?
The InChIKey is ICHZIDGOVYBOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-3-13-5-11-16(12-6-13)22(19)21-15-9-7-14(8-10-15)17(18)20-4-2/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate?
ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate has a molecular weight of 324.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylphenyl)sulfinyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 146474723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).