9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

C21H37ClF2O6S2 — CID 87123891

IUPAC9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCCS(CC)(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCl)C1CCCCC1=O
InChIInChI=1S/C21H37ClF2O6S2/c1-3-31(4-2,19-15-11-10-14-18(19)25)30-32(27,28)21(23,24)20(26)29-17-13-9-7-5-6-8-12-16-22/h19H,3-17H2,1-2H3
InChIKeyPUPOMPQJJJZHNK-UHFFFAOYSA-N
MW523.10 g/mol
LogP5.71
Rot. Bonds16

About 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (PubChem CID 87123891) has the molecular formula C21H37ClF2O6S2 and a molecular weight of 523.10 g/mol. Its IUPAC name is 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Name9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
PubChem CID87123891
Molecular FormulaC21H37ClF2O6S2
Molecular Weight523.10 g/mol
Exact Mass522.17
IUPAC Name9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCCS(CC)(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCl)C1CCCCC1=O
InChIInChI=1S/C21H37ClF2O6S2/c1-3-31(4-2,19-15-11-10-14-18(19)25)30-32(27,28)21(23,24)20(26)29-17-13-9-7-5-6-8-12-16-22/h19H,3-17H2,1-2H3
InChIKeyPUPOMPQJJJZHNK-UHFFFAOYSA-N
XLogP5.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.10
LogP ≤ 55.71
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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Related Compounds

12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 87123965
2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium
CID 87123988
undecyl 2-[(1,3-dioxo-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-2-yl)oxysulfonyl]-2,2-difluoroacetate
CID 59172776
8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate
CID 91692487
7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene
CID 87350480
propyl 2,2-difluoro-2-methoxysulfonylacetate
CID 58070631
[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
CID 91803678
[2-[[3-(chloromethyl)-1-adamantyl]methoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]sulfonyl-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxidanium
CID 91801429
ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
CID 102436736
6-chlorohexyl 2,2,2-trichloroacetate
CID 13030378
2-methylsulfonylcycloheptan-1-one
CID 13128906
decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837

Frequently Asked Questions

What is the IUPAC name of 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (CID 87123891) is 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is CCS(CC)(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCl)C1CCCCC1=O.
What is the InChIKey of 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The InChIKey is PUPOMPQJJJZHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClF2O6S2/c1-3-31(4-2,19-15-11-10-14-18(19)25)30-32(27,28)21(23,24)20(26)29-17-13-9-7-5-6-8-12-16-22/h19H,3-17H2,1-2H3.
What are the key properties of 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate has a molecular weight of 523.10 g/mol, XLogP of 5.71, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 87123891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).