(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate

C12H18O4S — CID 14001295

IUPAC(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1
InChIInChI=1S/C12H18O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h4-7,13H,8-9H2,1-3H3
InChIKeyGGLYIKZLOPXYOV-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.86
Rot. Bonds5

About (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate

(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate (PubChem CID 14001295) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
PubChem CID14001295
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1
InChIInChI=1S/C12H18O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h4-7,13H,8-9H2,1-3H3
InChIKeyGGLYIKZLOPXYOV-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.86
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-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate (CID 14001295) is (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1.
What is the InChIKey of (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate?
The InChIKey is GGLYIKZLOPXYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h4-7,13H,8-9H2,1-3H3.
What are the key properties of (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate?
(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate has a molecular weight of 258.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 14001295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).