6-oxohexyl 4-methylbenzenesulfonate

C13H18O4S — CID 14247643

IUPAC6-oxohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC=O)cc1
InChIInChI=1S/C13H18O4S/c1-12-6-8-13(9-7-12)18(15,16)17-11-5-3-2-4-10-14/h6-10H,2-5,11H2,1H3
InChIKeyUQCZHQILHNYRLN-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.46
Rot. Bonds8

About 6-oxohexyl 4-methylbenzenesulfonate

6-oxohexyl 4-methylbenzenesulfonate (PubChem CID 14247643) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-oxohexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-oxohexyl 4-methylbenzenesulfonate
PubChem CID14247643
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name6-oxohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC=O)cc1
InChIInChI=1S/C13H18O4S/c1-12-6-8-13(9-7-12)18(15,16)17-11-5-3-2-4-10-14/h6-10H,2-5,11H2,1H3
InChIKeyUQCZHQILHNYRLN-UHFFFAOYSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-oxohexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-oxohexyl 4-methylbenzenesulfonate (CID 14247643) is 6-oxohexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-oxohexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-oxohexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCC=O)cc1.
What is the InChIKey of 6-oxohexyl 4-methylbenzenesulfonate?
The InChIKey is UQCZHQILHNYRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-12-6-8-13(9-7-12)18(15,16)17-11-5-3-2-4-10-14/h6-10H,2-5,11H2,1H3.
What are the key properties of 6-oxohexyl 4-methylbenzenesulfonate?
6-oxohexyl 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14247643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).