ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C25H38O8S — CID 167650065

IUPACethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)CC1.CCOC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H22O5S.C9H16O3/c1-3-20-16(17)13-6-8-14(9-7-13)21-22(18,19)15-10-4-12(2)5-11-15;1-2-12-9(11)7-3-5-8(10)6-4-7/h4-5,10-11,13-14H,3,6-9H2,1-2H3;7-8,10H,2-6H2,1H3
InChIKeyQLEWIEZDWZANPJ-UHFFFAOYSA-N
MW498.64 g/mol
LogP3.92
Rot. Bonds7

About ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 167650065) has the molecular formula C25H38O8S and a molecular weight of 498.64 g/mol. Its IUPAC name is ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID167650065
Molecular FormulaC25H38O8S
Molecular Weight498.64 g/mol
Exact Mass498.23
IUPAC Nameethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)CC1.CCOC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H22O5S.C9H16O3/c1-3-20-16(17)13-6-8-14(9-7-13)21-22(18,19)15-10-4-12(2)5-11-15;1-2-12-9(11)7-3-5-8(10)6-4-7/h4-5,10-11,13-14H,3,6-9H2,1-2H3;7-8,10H,2-6H2,1H3
InChIKeyQLEWIEZDWZANPJ-UHFFFAOYSA-N
XLogP3.92
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 167650065) is ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)CC1.CCOC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is QLEWIEZDWZANPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S.C9H16O3/c1-3-20-16(17)13-6-8-14(9-7-13)21-22(18,19)15-10-4-12(2)5-11-15;1-2-12-9(11)7-3-5-8(10)6-4-7/h4-5,10-11,13-14H,3,6-9H2,1-2H3;7-8,10H,2-6H2,1H3.
What are the key properties of ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 498.64 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxycyclohexane-1-carboxylate;ethyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 167650065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).