methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate

C13H20O4S — CID 10730904

IUPACmethyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate
SMILESCOS(=O)(=O)c1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C13H20O4S/c1-8(2)11-6-10(18(15,16)17-5)7-12(9(3)4)13(11)14/h6-9,14H,1-5H3
InChIKeyPQIIOMBIBBQSPZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.97
Rot. Bonds4

About methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate

methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate (PubChem CID 10730904) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate
PubChem CID10730904
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Namemethyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate
SMILESCOS(=O)(=O)c1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C13H20O4S/c1-8(2)11-6-10(18(15,16)17-5)7-12(9(3)4)13(11)14/h6-9,14H,1-5H3
InChIKeyPQIIOMBIBBQSPZ-UHFFFAOYSA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.97
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 methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate?
The IUPAC name of methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate (CID 10730904) is methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate.
What is the SMILES notation for methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate?
The canonical SMILES for methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate is COS(=O)(=O)c1cc(C(C)C)c(O)c(C(C)C)c1.
What is the InChIKey of methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate?
The InChIKey is PQIIOMBIBBQSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-8(2)11-6-10(18(15,16)17-5)7-12(9(3)4)13(11)14/h6-9,14H,1-5H3.
What are the key properties of methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate?
methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate has a molecular weight of 272.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3,5-di(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 10730904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).