(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate

C18H15Cl5O5S — CID 3818264

IUPAC(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate
SMILESCCc1c(S(C)(=O)=O)ccc(C(=O)OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1OC
InChIInChI=1S/C18H15Cl5O5S/c1-4-8-11(29(3,25)26)6-5-9(17(8)27-2)18(24)28-7-10-12(19)14(21)16(23)15(22)13(10)20/h5-6H,4,7H2,1-3H3
InChIKeyCYEKEBLTUJXCQP-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.29
Rot. Bonds6

About (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate

(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate (PubChem CID 3818264) has the molecular formula C18H15Cl5O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate
PubChem CID3818264
Molecular FormulaC18H15Cl5O5S
Molecular Weight520.65 g/mol
Exact Mass517.91
IUPAC Name(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate
SMILESCCc1c(S(C)(=O)=O)ccc(C(=O)OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1OC
InChIInChI=1S/C18H15Cl5O5S/c1-4-8-11(29(3,25)26)6-5-9(17(8)27-2)18(24)28-7-10-12(19)14(21)16(23)15(22)13(10)20/h5-6H,4,7H2,1-3H3
InChIKeyCYEKEBLTUJXCQP-UHFFFAOYSA-N
XLogP6.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-ethyl-2-methoxy-4-methylsulfonylbenzoate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate (CID 3818264) is (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate is CCc1c(S(C)(=O)=O)ccc(C(=O)OCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1OC.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate?
The InChIKey is CYEKEBLTUJXCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl5O5S/c1-4-8-11(29(3,25)26)6-5-9(17(8)27-2)18(24)28-7-10-12(19)14(21)16(23)15(22)13(10)20/h5-6H,4,7H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate?
(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate has a molecular weight of 520.65 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate is sourced from PubChem (CID 3818264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).