[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate

C13H18O4S — CID 125470094

IUPAC[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2(CCO)CCC2)cc1
InChIInChI=1S/C13H18O4S/c1-11-3-5-12(6-4-11)18(15,16)17-13(9-10-14)7-2-8-13/h3-6,14H,2,7-10H2,1H3
InChIKeyPGRALKNOTJRXKE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.01
Rot. Bonds5

About [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate

[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate (PubChem CID 125470094) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
PubChem CID125470094
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2(CCO)CCC2)cc1
InChIInChI=1S/C13H18O4S/c1-11-3-5-12(6-4-11)18(15,16)17-13(9-10-14)7-2-8-13/h3-6,14H,2,7-10H2,1H3
InChIKeyPGRALKNOTJRXKE-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
CID 21392681
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
CID 177008784
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
CID 102514868
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate (CID 125470094) is [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2(CCO)CCC2)cc1.
What is the InChIKey of [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate?
The InChIKey is PGRALKNOTJRXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-11-3-5-12(6-4-11)18(15,16)17-13(9-10-14)7-2-8-13/h3-6,14H,2,7-10H2,1H3.
What are the key properties of [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate?
[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125470094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).