sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C8H9Cl2NaO2 — CID 158637664

IUPACsodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C8H10Cl2O2.Na/c1-8(2)4(3-5(9)10)6(8)7(11)12;/h3-4,6H,1-2H3,(H,11,12);/q;+1/p-1/t4-,6+;/m1./s1
InChIKeyHZYYPDXFYZDYGF-MYSBMPOLSA-M
MW231.05 g/mol
LogP-1.67
Rot. Bonds2

About sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 158637664) has the molecular formula C8H9Cl2NaO2 and a molecular weight of 231.05 g/mol. Its IUPAC name is sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID158637664
Molecular FormulaC8H9Cl2NaO2
Molecular Weight231.05 g/mol
Exact Mass229.99
IUPAC Namesodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C8H10Cl2O2.Na/c1-8(2)4(3-5(9)10)6(8)7(11)12;/h3-4,6H,1-2H3,(H,11,12);/q;+1/p-1/t4-,6+;/m1./s1
InChIKeyHZYYPDXFYZDYGF-MYSBMPOLSA-M
XLogP-1.67
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 158637664) is sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is HZYYPDXFYZDYGF-MYSBMPOLSA-M. The full InChI is InChI=1S/C8H10Cl2O2.Na/c1-8(2)4(3-5(9)10)6(8)7(11)12;/h3-4,6H,1-2H3,(H,11,12);/q;+1/p-1/t4-,6+;/m1./s1.
What are the key properties of sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 231.05 g/mol, XLogP of -1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 158637664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).