2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid

C12H20O8S — CID 129061911

IUPAC2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid
SMILESCOCOC(=O)C1CCCCC1C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C12H20O8S/c1-18-8-20-12(14)10-5-3-2-4-9(10)11(13)19-6-7-21(15,16)17/h9-10H,2-8H2,1H3,(H,15,16,17)
InChIKeyIWZWKKBDNZGTHM-UHFFFAOYSA-N
MW324.35 g/mol
LogP0.37
Rot. Bonds7

About 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid

2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid (PubChem CID 129061911) has the molecular formula C12H20O8S and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid
PubChem CID129061911
Molecular FormulaC12H20O8S
Molecular Weight324.35 g/mol
Exact Mass324.09
IUPAC Name2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid
SMILESCOCOC(=O)C1CCCCC1C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C12H20O8S/c1-18-8-20-12(14)10-5-3-2-4-9(10)11(13)19-6-7-21(15,16)17/h9-10H,2-8H2,1H3,(H,15,16,17)
InChIKeyIWZWKKBDNZGTHM-UHFFFAOYSA-N
XLogP0.37
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
CID 91697761
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 157438884
2-(2-oxooxolane-3-carbonyl)oxyethanesulfonic acid
CID 163626928
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-O-(2-methoxyethyl) 1-O-(2-piperidin-1-ylethyl) cyclohexane-1,2-dicarboxylate
CID 164933243
1-O-[2-(dipropylamino)ethyl] 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
CID 164933306
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734
ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate
CID 91131520

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid (CID 129061911) is 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid is COCOC(=O)C1CCCCC1C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid?
The InChIKey is IWZWKKBDNZGTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O8S/c1-18-8-20-12(14)10-5-3-2-4-9(10)11(13)19-6-7-21(15,16)17/h9-10H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid?
2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid has a molecular weight of 324.35 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 129061911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).