[(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate

C14H20O4S — CID 11953530

IUPAC[(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)[C@H](C)CC=O)cc1
InChIInChI=1S/C14H20O4S/c1-11-4-6-14(7-5-11)19(16,17)18-10-13(3)12(2)8-9-15/h4-7,9,12-13H,8,10H2,1-3H3/t12-,13?/m1/s1
InChIKeyRSNRTEBWXIYHFP-PZORYLMUSA-N
MW284.38 g/mol
LogP2.56
Rot. Bonds7

About [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate

[(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate (PubChem CID 11953530) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate
PubChem CID11953530
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name[(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)[C@H](C)CC=O)cc1
InChIInChI=1S/C14H20O4S/c1-11-4-6-14(7-5-11)19(16,17)18-10-13(3)12(2)8-9-15/h4-7,9,12-13H,8,10H2,1-3H3/t12-,13?/m1/s1
InChIKeyRSNRTEBWXIYHFP-PZORYLMUSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate (CID 11953530) is [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)[C@H](C)CC=O)cc1.
What is the InChIKey of [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate?
The InChIKey is RSNRTEBWXIYHFP-PZORYLMUSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11-4-6-14(7-5-11)19(16,17)18-10-13(3)12(2)8-9-15/h4-7,9,12-13H,8,10H2,1-3H3/t12-,13?/m1/s1.
What are the key properties of [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate?
[(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11953530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).