(1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate

C16H26O8S2 — CID 21225538

IUPAC(1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate
SMILESCC(=O)C1(S(=O)(=O)OOS(=O)(=O)C2(C(C)=O)CCCCC2)CCCCC1
InChIInChI=1S/C16H26O8S2/c1-13(17)15(9-5-3-6-10-15)25(19,20)23-24-26(21,22)16(14(2)18)11-7-4-8-12-16/h3-12H2,1-2H3
InChIKeyPCJGHYSTCBLKIA-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.18
Rot. Bonds7

About (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate

(1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate (PubChem CID 21225538) has the molecular formula C16H26O8S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate.

Molecular Properties

Compound Name(1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate
PubChem CID21225538
Molecular FormulaC16H26O8S2
Molecular Weight410.51 g/mol
Exact Mass410.11
IUPAC Name(1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate
SMILESCC(=O)C1(S(=O)(=O)OOS(=O)(=O)C2(C(C)=O)CCCCC2)CCCCC1
InChIInChI=1S/C16H26O8S2/c1-13(17)15(9-5-3-6-10-15)25(19,20)23-24-26(21,22)16(14(2)18)11-7-4-8-12-16/h3-12H2,1-2H3
InChIKeyPCJGHYSTCBLKIA-UHFFFAOYSA-N
XLogP2.18
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate?
The IUPAC name of (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate (CID 21225538) is (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate.
What is the SMILES notation for (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate?
The canonical SMILES for (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate is CC(=O)C1(S(=O)(=O)OOS(=O)(=O)C2(C(C)=O)CCCCC2)CCCCC1.
What is the InChIKey of (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate?
The InChIKey is PCJGHYSTCBLKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8S2/c1-13(17)15(9-5-3-6-10-15)25(19,20)23-24-26(21,22)16(14(2)18)11-7-4-8-12-16/h3-12H2,1-2H3.
What are the key properties of (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate?
(1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate has a molecular weight of 410.51 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclohexyl)sulfonyloxy 1-acetylcyclohexane-1-sulfonate is sourced from PubChem (CID 21225538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).