11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate

C26H39ClF2O6S2 — CID 87123877

IUPAC11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate
SMILESCS(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCl)(c1ccccc1)C1CCCCC1=O
InChIInChI=1S/C26H39ClF2O6S2/c1-36(22-16-10-9-11-17-22,24-19-13-12-18-23(24)30)35-37(32,33)26(28,29)25(31)34-21-15-8-6-4-2-3-5-7-14-20-27/h9-11,16-17,24H,2-8,12-15,18-21H2,1H3
InChIKeyZNBWSEGMSDONKX-UHFFFAOYSA-N
MW585.18 g/mol
LogP7.14
Rot. Bonds17

About 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate

11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87123877) has the molecular formula C26H39ClF2O6S2 and a molecular weight of 585.18 g/mol. Its IUPAC name is 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate
PubChem CID87123877
Molecular FormulaC26H39ClF2O6S2
Molecular Weight585.18 g/mol
Exact Mass584.18
IUPAC Name11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate
SMILESCS(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCl)(c1ccccc1)C1CCCCC1=O
InChIInChI=1S/C26H39ClF2O6S2/c1-36(22-16-10-9-11-17-22,24-19-13-12-18-23(24)30)35-37(32,33)26(28,29)25(31)34-21-15-8-6-4-2-3-5-7-14-20-27/h9-11,16-17,24H,2-8,12-15,18-21H2,1H3
InChIKeyZNBWSEGMSDONKX-UHFFFAOYSA-N
XLogP7.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.18
LogP ≤ 57.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate (CID 87123877) is 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate is CS(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCl)(c1ccccc1)C1CCCCC1=O.
What is the InChIKey of 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is ZNBWSEGMSDONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClF2O6S2/c1-36(22-16-10-9-11-17-22,24-19-13-12-18-23(24)30)35-37(32,33)26(28,29)25(31)34-21-15-8-6-4-2-3-5-7-14-20-27/h9-11,16-17,24H,2-8,12-15,18-21H2,1H3.
What are the key properties of 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate?
11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 585.18 g/mol, XLogP of 7.14, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloroundecyl 2,2-difluoro-2-[methyl-(2-oxocyclohexyl)-phenyl-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87123877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).