propyl 4-hydroxy-3,5-dimethylbenzenesulfonate

C11H16O4S — CID 175309410

IUPACpropyl 4-hydroxy-3,5-dimethylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C11H16O4S/c1-4-5-15-16(13,14)10-6-8(2)11(12)9(3)7-10/h6-7,12H,4-5H2,1-3H3
InChIKeyDJUAUEDAXQBHMW-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.12
Rot. Bonds4

About propyl 4-hydroxy-3,5-dimethylbenzenesulfonate

propyl 4-hydroxy-3,5-dimethylbenzenesulfonate (PubChem CID 175309410) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is propyl 4-hydroxy-3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namepropyl 4-hydroxy-3,5-dimethylbenzenesulfonate
PubChem CID175309410
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Namepropyl 4-hydroxy-3,5-dimethylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C11H16O4S/c1-4-5-15-16(13,14)10-6-8(2)11(12)9(3)7-10/h6-7,12H,4-5H2,1-3H3
InChIKeyDJUAUEDAXQBHMW-UHFFFAOYSA-N
XLogP2.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.12
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 propyl 4-hydroxy-3,5-dimethylbenzenesulfonate?
The IUPAC name of propyl 4-hydroxy-3,5-dimethylbenzenesulfonate (CID 175309410) is propyl 4-hydroxy-3,5-dimethylbenzenesulfonate.
What is the SMILES notation for propyl 4-hydroxy-3,5-dimethylbenzenesulfonate?
The canonical SMILES for propyl 4-hydroxy-3,5-dimethylbenzenesulfonate is CCCOS(=O)(=O)c1cc(C)c(O)c(C)c1.
What is the InChIKey of propyl 4-hydroxy-3,5-dimethylbenzenesulfonate?
The InChIKey is DJUAUEDAXQBHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-4-5-15-16(13,14)10-6-8(2)11(12)9(3)7-10/h6-7,12H,4-5H2,1-3H3.
What are the key properties of propyl 4-hydroxy-3,5-dimethylbenzenesulfonate?
propyl 4-hydroxy-3,5-dimethylbenzenesulfonate has a molecular weight of 244.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-hydroxy-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 175309410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).