4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate

C17H24O6S — CID 102174739

IUPAC4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC2CC(C)(O)CC(=O)O2)cc1
InChIInChI=1S/C17H24O6S/c1-13-6-8-15(9-7-13)24(20,21)22-10-4-3-5-14-11-17(2,19)12-16(18)23-14/h6-9,14,19H,3-5,10-12H2,1-2H3
InChIKeyZGEGMYMROXMCPA-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.33
Rot. Bonds7

About 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate

4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate (PubChem CID 102174739) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate
PubChem CID102174739
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC2CC(C)(O)CC(=O)O2)cc1
InChIInChI=1S/C17H24O6S/c1-13-6-8-15(9-7-13)24(20,21)22-10-4-3-5-14-11-17(2,19)12-16(18)23-14/h6-9,14,19H,3-5,10-12H2,1-2H3
InChIKeyZGEGMYMROXMCPA-UHFFFAOYSA-N
XLogP2.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate (CID 102174739) is 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC2CC(C)(O)CC(=O)O2)cc1.
What is the InChIKey of 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate?
The InChIKey is ZGEGMYMROXMCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S/c1-13-6-8-15(9-7-13)24(20,21)22-10-4-3-5-14-11-17(2,19)12-16(18)23-14/h6-9,14,19H,3-5,10-12H2,1-2H3.
What are the key properties of 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate?
4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate has a molecular weight of 356.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methyl-6-oxooxan-2-yl)butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102174739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).