[3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate

C14H20O4S — CID 129247437

IUPAC[3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(C(C)(C)O)C2)cc1
InChIInChI=1S/C14H20O4S/c1-10-4-6-13(7-5-10)19(16,17)18-12-8-11(9-12)14(2,3)15/h4-7,11-12,15H,8-9H2,1-3H3
InChIKeyCYQCEQQWYPAMCT-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.25
Rot. Bonds4

About [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate

[3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate (PubChem CID 129247437) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate
PubChem CID129247437
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name[3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(C(C)(C)O)C2)cc1
InChIInChI=1S/C14H20O4S/c1-10-4-6-13(7-5-10)19(16,17)18-12-8-11(9-12)14(2,3)15/h4-7,11-12,15H,8-9H2,1-3H3
InChIKeyCYQCEQQWYPAMCT-UHFFFAOYSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate (CID 129247437) is [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC(C(C)(C)O)C2)cc1.
What is the InChIKey of [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate?
The InChIKey is CYQCEQQWYPAMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-10-4-6-13(7-5-10)19(16,17)18-12-8-11(9-12)14(2,3)15/h4-7,11-12,15H,8-9H2,1-3H3.
What are the key properties of [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate?
[3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxypropan-2-yl)cyclobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 129247437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).