[(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

C15H22O5S — CID 12778177

IUPAC[(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)OC2CCCCO2)cc1
InChIInChI=1S/C15H22O5S/c1-12-6-8-14(9-7-12)21(16,17)19-11-13(2)20-15-5-3-4-10-18-15/h6-9,13,15H,3-5,10-11H2,1-2H3/t13-,15?/m1/s1
InChIKeyCIRBILLHZJTIAZ-AFYYWNPRSA-N
MW314.40 g/mol
LogP2.63
Rot. Bonds6

About [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

[(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (PubChem CID 12778177) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
PubChem CID12778177
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name[(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)OC2CCCCO2)cc1
InChIInChI=1S/C15H22O5S/c1-12-6-8-14(9-7-12)21(16,17)19-11-13(2)20-15-5-3-4-10-18-15/h6-9,13,15H,3-5,10-11H2,1-2H3/t13-,15?/m1/s1
InChIKeyCIRBILLHZJTIAZ-AFYYWNPRSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (CID 12778177) is [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)OC2CCCCO2)cc1.
What is the InChIKey of [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The InChIKey is CIRBILLHZJTIAZ-AFYYWNPRSA-N. The full InChI is InChI=1S/C15H22O5S/c1-12-6-8-14(9-7-12)21(16,17)19-11-13(2)20-15-5-3-4-10-18-15/h6-9,13,15H,3-5,10-11H2,1-2H3/t13-,15?/m1/s1.
What are the key properties of [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
[(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate has a molecular weight of 314.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12778177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).