1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate

C13H18O4S — CID 177008784

IUPAC1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C2(O)CCC2)cc1
InChIInChI=1S/C13H18O4S/c1-10-4-6-12(7-5-10)18(15,16)17-11(2)13(14)8-3-9-13/h4-7,11,14H,3,8-9H2,1-2H3
InChIKeyYZJOOLZTLSYJFL-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.00
Rot. Bonds4

About 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate

1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate (PubChem CID 177008784) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
PubChem CID177008784
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C2(O)CCC2)cc1
InChIInChI=1S/C13H18O4S/c1-10-4-6-12(7-5-10)18(15,16)17-11(2)13(14)8-3-9-13/h4-7,11,14H,3,8-9H2,1-2H3
InChIKeyYZJOOLZTLSYJFL-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.00
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

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
CID 125470094
piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
CID 174656480
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
1-cyclohexyloxyethyl 4-methylbenzenesulfonate
CID 20505092

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate (CID 177008784) is 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)C2(O)CCC2)cc1.
What is the InChIKey of 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is YZJOOLZTLSYJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-4-6-12(7-5-10)18(15,16)17-11(2)13(14)8-3-9-13/h4-7,11,14H,3,8-9H2,1-2H3.
What are the key properties of 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate?
1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 177008784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).