methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate

C17H24O6S — CID 146443657

IUPACmethyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCOS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24O6S/c1-13-3-9-16(10-4-13)24(19,20)23-12-11-22-15-7-5-14(6-8-15)17(18)21-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3
InChIKeyKUVYBEDZDSPYKI-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.45
Rot. Bonds7

About methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate

methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate (PubChem CID 146443657) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
PubChem CID146443657
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Namemethyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCOS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24O6S/c1-13-3-9-16(10-4-13)24(19,20)23-12-11-22-15-7-5-14(6-8-15)17(18)21-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3
InChIKeyKUVYBEDZDSPYKI-UHFFFAOYSA-N
XLogP2.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate
CID 165405988
3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
CID 146460493
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549216
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate
CID 177176391
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
CID 170595001

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate (CID 146443657) is methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OCCOS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate?
The InChIKey is KUVYBEDZDSPYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S/c1-13-3-9-16(10-4-13)24(19,20)23-12-11-22-15-7-5-14(6-8-15)17(18)21-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3.
What are the key properties of methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate?
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 146443657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).