3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid

C14H18O6S — CID 146460493

IUPAC3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCCOC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C14H18O6S/c1-10-2-4-13(5-3-10)21(17,18)20-7-6-19-12-8-11(9-12)14(15)16/h2-5,11-12H,6-9H2,1H3,(H,15,16)
InChIKeyIERNNUHYIGJOQO-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.58
Rot. Bonds7

About 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid

3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid (PubChem CID 146460493) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
PubChem CID146460493
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCCOC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C14H18O6S/c1-10-2-4-13(5-3-10)21(17,18)20-7-6-19-12-8-11(9-12)14(15)16/h2-5,11-12H,6-9H2,1H3,(H,15,16)
InChIKeyIERNNUHYIGJOQO-UHFFFAOYSA-N
XLogP1.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate
CID 165405988
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
CID 170595001
2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate
CID 177176391
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid (CID 146460493) is 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid is Cc1ccc(S(=O)(=O)OCCOC2CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid?
The InChIKey is IERNNUHYIGJOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-10-2-4-13(5-3-10)21(17,18)20-7-6-19-12-8-11(9-12)14(15)16/h2-5,11-12H,6-9H2,1H3,(H,15,16).
What are the key properties of 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid?
3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146460493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).