2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

C11H20O6S — CID 88981070

IUPAC2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOS(=O)(=O)CCOC(=O)C1CCC(CO)CC1
InChIInChI=1S/C11H20O6S/c1-16-18(14,15)7-6-17-11(13)10-4-2-9(8-12)3-5-10/h9-10,12H,2-8H2,1H3
InChIKeyQPKFLLQTNNSYLM-UHFFFAOYSA-N
MW280.34 g/mol
LogP0.30
Rot. Bonds6

About 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 88981070) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID88981070
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOS(=O)(=O)CCOC(=O)C1CCC(CO)CC1
InChIInChI=1S/C11H20O6S/c1-16-18(14,15)7-6-17-11(13)10-4-2-9(8-12)3-5-10/h9-10,12H,2-8H2,1H3
InChIKeyQPKFLLQTNNSYLM-UHFFFAOYSA-N
XLogP0.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate
CID 167579871
3-(1,3-dioxolan-2-yl)propyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 90198157
[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 161126318
2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 88981064
ethane;1-[4-(hydroxymethyl)cyclohexyl]ethanone;methoxymethane
CID 144882385
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 104563304
2-fluoroethyl cyclopropanecarboxylate
CID 130693210
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178

Frequently Asked Questions

What is the IUPAC name of 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate (CID 88981070) is 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate is COS(=O)(=O)CCOC(=O)C1CCC(CO)CC1.
What is the InChIKey of 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is QPKFLLQTNNSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-16-18(14,15)7-6-17-11(13)10-4-2-9(8-12)3-5-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 88981070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).