(2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate

C14H4ClF5O4S — CID 15926537

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate
SMILESO=C(Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1)SCl
InChIInChI=1S/C14H4ClF5O4S/c15-25-14(22)23-6-3-1-5(2-4-6)13(21)24-12-10(19)8(17)7(16)9(18)11(12)20/h1-4H
InChIKeySSLWQVIQJYFZCN-UHFFFAOYSA-N
MW398.69 g/mol
LogP4.99
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate

(2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate (PubChem CID 15926537) has the molecular formula C14H4ClF5O4S and a molecular weight of 398.69 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate
PubChem CID15926537
Molecular FormulaC14H4ClF5O4S
Molecular Weight398.69 g/mol
Exact Mass397.94
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate
SMILESO=C(Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1)SCl
InChIInChI=1S/C14H4ClF5O4S/c15-25-14(22)23-6-3-1-5(2-4-6)13(21)24-12-10(19)8(17)7(16)9(18)11(12)20/h1-4H
InChIKeySSLWQVIQJYFZCN-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 54.99
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate (CID 15926537) is (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate is O=C(Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1)SCl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate?
The InChIKey is SSLWQVIQJYFZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4ClF5O4S/c15-25-14(22)23-6-3-1-5(2-4-6)13(21)24-12-10(19)8(17)7(16)9(18)11(12)20/h1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate?
(2,3,4,5,6-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate has a molecular weight of 398.69 g/mol, XLogP of 4.99, 3 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-pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate is sourced from PubChem (CID 15926537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).