cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide

C23H30Cl2F4NO6PS2 — CID 87446171

IUPACcis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F.CNC(=O)C(C)SCCSP(=O)(OC)OC
InChIInChI=1S/C15H12Cl2F4O2.C8H18NO4PS2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21;1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h3-4,7,11H,5H2,1-2H3;7H,5-6H2,1-4H3,(H,9,10)/t7-,11+;/m1./s1
InChIKeyYWBZLFXBVAUZHN-YERNIVPCSA-N
MW658.50 g/mol
LogP6.87
Rot. Bonds12

About cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide

cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide (PubChem CID 87446171) has the molecular formula C23H30Cl2F4NO6PS2 and a molecular weight of 658.50 g/mol. Its IUPAC name is cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide.

Molecular Properties

Compound Namecis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide
PubChem CID87446171
Molecular FormulaC23H30Cl2F4NO6PS2
Molecular Weight658.50 g/mol
Exact Mass657.06
IUPAC Namecis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F.CNC(=O)C(C)SCCSP(=O)(OC)OC
InChIInChI=1S/C15H12Cl2F4O2.C8H18NO4PS2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21;1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h3-4,7,11H,5H2,1-2H3;7H,5-6H2,1-4H3,(H,9,10)/t7-,11+;/m1./s1
InChIKeyYWBZLFXBVAUZHN-YERNIVPCSA-N
XLogP6.87
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.50
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide?
The IUPAC name of cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide (CID 87446171) is cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide.
What is the SMILES notation for cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide?
The canonical SMILES for cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F.CNC(=O)C(C)SCCSP(=O)(OC)OC.
What is the InChIKey of cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide?
The InChIKey is YWBZLFXBVAUZHN-YERNIVPCSA-N. The full InChI is InChI=1S/C15H12Cl2F4O2.C8H18NO4PS2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21;1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h3-4,7,11H,5H2,1-2H3;7H,5-6H2,1-4H3,(H,9,10)/t7-,11+;/m1./s1.
What are the key properties of cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide?
cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide has a molecular weight of 658.50 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide is sourced from PubChem (CID 87446171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).