(2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate

C18H19Cl5O3S — CID 88785083

IUPAC(2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate
SMILESCC1(CC2C(C(=O)OCc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C2(C)C)OCCS1
InChIInChI=1S/C18H19Cl5O3S/c1-17(2)9(6-18(3)26-4-5-27-18)10(17)16(24)25-7-8-11(19)13(21)15(23)14(22)12(8)20/h9-10H,4-7H2,1-3H3
InChIKeyGBHLYVAMMORZSU-UHFFFAOYSA-N
MW492.68 g/mol
LogP7.14
Rot. Bonds5

About (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate

(2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate (PubChem CID 88785083) has the molecular formula C18H19Cl5O3S and a molecular weight of 492.68 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate
PubChem CID88785083
Molecular FormulaC18H19Cl5O3S
Molecular Weight492.68 g/mol
Exact Mass489.95
IUPAC Name(2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate
SMILESCC1(CC2C(C(=O)OCc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C2(C)C)OCCS1
InChIInChI=1S/C18H19Cl5O3S/c1-17(2)9(6-18(3)26-4-5-27-18)10(17)16(24)25-7-8-11(19)13(21)15(23)14(22)12(8)20/h9-10H,4-7H2,1-3H3
InChIKeyGBHLYVAMMORZSU-UHFFFAOYSA-N
XLogP7.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate (CID 88785083) is (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate is CC1(CC2C(C(=O)OCc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C2(C)C)OCCS1.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate?
The InChIKey is GBHLYVAMMORZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl5O3S/c1-17(2)9(6-18(3)26-4-5-27-18)10(17)16(24)25-7-8-11(19)13(21)15(23)14(22)12(8)20/h9-10H,4-7H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate?
(2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate has a molecular weight of 492.68 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 88785083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).