hexan-2-yl 4-methylbenzenesulfonate

C13H20O3S — CID 12568538

IUPAChexan-2-yl 4-methylbenzenesulfonate
SMILESCCCCC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20O3S/c1-4-5-6-12(3)16-17(14,15)13-9-7-11(2)8-10-13/h7-10,12H,4-6H2,1-3H3
InChIKeyCCLUAVUSWKGWIJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.28
Rot. Bonds6

About hexan-2-yl 4-methylbenzenesulfonate

hexan-2-yl 4-methylbenzenesulfonate (PubChem CID 12568538) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is hexan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namehexan-2-yl 4-methylbenzenesulfonate
PubChem CID12568538
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Namehexan-2-yl 4-methylbenzenesulfonate
SMILESCCCCC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20O3S/c1-4-5-6-12(3)16-17(14,15)13-9-7-11(2)8-10-13/h7-10,12H,4-6H2,1-3H3
InChIKeyCCLUAVUSWKGWIJ-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 hexan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of hexan-2-yl 4-methylbenzenesulfonate (CID 12568538) is hexan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for hexan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for hexan-2-yl 4-methylbenzenesulfonate is CCCCC(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of hexan-2-yl 4-methylbenzenesulfonate?
The InChIKey is CCLUAVUSWKGWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-5-6-12(3)16-17(14,15)13-9-7-11(2)8-10-13/h7-10,12H,4-6H2,1-3H3.
What are the key properties of hexan-2-yl 4-methylbenzenesulfonate?
hexan-2-yl 4-methylbenzenesulfonate has a molecular weight of 256.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 12568538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).