1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium

C27H30O5S2 — CID 87529579

IUPAC1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium
SMILESCC(OC(=O)C1CCCCC1)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H16O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(15(11,12)13)14-9(10)8-5-3-2-4-6-8/h1-15H;7-8H,2-6H2,1H3,(H,11,12,13)/q+1;/p-1
InChIKeyNUVKDOYNHGSZPL-UHFFFAOYSA-M
MW498.67 g/mol
LogP5.78
Rot. Bonds6

About 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium

1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium (PubChem CID 87529579) has the molecular formula C27H30O5S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium
PubChem CID87529579
Molecular FormulaC27H30O5S2
Molecular Weight498.67 g/mol
Exact Mass498.15
IUPAC Name1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium
SMILESCC(OC(=O)C1CCCCC1)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H16O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(15(11,12)13)14-9(10)8-5-3-2-4-6-8/h1-15H;7-8H,2-6H2,1H3,(H,11,12,13)/q+1;/p-1
InChIKeyNUVKDOYNHGSZPL-UHFFFAOYSA-M
XLogP5.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium?
The IUPAC name of 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium (CID 87529579) is 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium is CC(OC(=O)C1CCCCC1)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium?
The InChIKey is NUVKDOYNHGSZPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H16O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(15(11,12)13)14-9(10)8-5-3-2-4-6-8/h1-15H;7-8H,2-6H2,1H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium?
1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium has a molecular weight of 498.67 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87529579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).