2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium

C26H39ClF2O6S2 — CID 87123876

IUPAC2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium
SMILESC[S+](c1ccccc1)C1CCCCC1=O.O=C(OCCCCCCCCCCCCl)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H23ClF2O5S.C13H17OS/c14-10-8-6-4-2-1-3-5-7-9-11-21-12(17)13(15,16)22(18,19)20;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h1-11H2,(H,18,19,20);2-4,7-8,13H,5-6,9-10H2,1H3/q;+1/p-1
InChIKeyPPOSXKKVBAUVRZ-UHFFFAOYSA-M
MW585.18 g/mol
LogP6.22
Rot. Bonds15

About 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium

2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium (PubChem CID 87123876) has the molecular formula C26H39ClF2O6S2 and a molecular weight of 585.18 g/mol. Its IUPAC name is 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium.

Molecular Properties

Compound Name2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium
PubChem CID87123876
Molecular FormulaC26H39ClF2O6S2
Molecular Weight585.18 g/mol
Exact Mass584.18
IUPAC Name2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium
SMILESC[S+](c1ccccc1)C1CCCCC1=O.O=C(OCCCCCCCCCCCCl)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H23ClF2O5S.C13H17OS/c14-10-8-6-4-2-1-3-5-7-9-11-21-12(17)13(15,16)22(18,19)20;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h1-11H2,(H,18,19,20);2-4,7-8,13H,5-6,9-10H2,1H3/q;+1/p-1
InChIKeyPPOSXKKVBAUVRZ-UHFFFAOYSA-M
XLogP6.22
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.18
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium?
The IUPAC name of 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium (CID 87123876) is 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium.
What is the SMILES notation for 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium?
The canonical SMILES for 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium is C[S+](c1ccccc1)C1CCCCC1=O.O=C(OCCCCCCCCCCCCl)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium?
The InChIKey is PPOSXKKVBAUVRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23ClF2O5S.C13H17OS/c14-10-8-6-4-2-1-3-5-7-9-11-21-12(17)13(15,16)22(18,19)20;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h1-11H2,(H,18,19,20);2-4,7-8,13H,5-6,9-10H2,1H3/q;+1/p-1.
What are the key properties of 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium?
2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium has a molecular weight of 585.18 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-chloroundecoxy)-1,1-difluoro-2-oxoethanesulfonate;methyl-(2-oxocyclohexyl)-phenylsulfanium is sourced from PubChem (CID 87123876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).