(5-oxocyclooctyl) 4-methylbenzenesulfonate

C15H20O4S — CID 88739422

IUPAC(5-oxocyclooctyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC(=O)CCC2)cc1
InChIInChI=1S/C15H20O4S/c1-12-8-10-15(11-9-12)20(17,18)19-14-6-2-4-13(16)5-3-7-14/h8-11,14H,2-7H2,1H3
InChIKeyHYVGEGDPTTXMFA-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.99
Rot. Bonds3

About (5-oxocyclooctyl) 4-methylbenzenesulfonate

(5-oxocyclooctyl) 4-methylbenzenesulfonate (PubChem CID 88739422) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (5-oxocyclooctyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-oxocyclooctyl) 4-methylbenzenesulfonate
PubChem CID88739422
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(5-oxocyclooctyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC(=O)CCC2)cc1
InChIInChI=1S/C15H20O4S/c1-12-8-10-15(11-9-12)20(17,18)19-14-6-2-4-13(16)5-3-7-14/h8-11,14H,2-7H2,1H3
InChIKeyHYVGEGDPTTXMFA-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-oxocyclooctyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-oxocyclooctyl) 4-methylbenzenesulfonate (CID 88739422) is (5-oxocyclooctyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-oxocyclooctyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-oxocyclooctyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCC(=O)CCC2)cc1.
What is the InChIKey of (5-oxocyclooctyl) 4-methylbenzenesulfonate?
The InChIKey is HYVGEGDPTTXMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-12-8-10-15(11-9-12)20(17,18)19-14-6-2-4-13(16)5-3-7-14/h8-11,14H,2-7H2,1H3.
What are the key properties of (5-oxocyclooctyl) 4-methylbenzenesulfonate?
(5-oxocyclooctyl) 4-methylbenzenesulfonate has a molecular weight of 296.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxocyclooctyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 88739422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).