(2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate

C13H6ClF5O3S — CID 2782921

IUPAC(2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate
SMILESO=S(=O)(Cc1cccc(Cl)c1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6ClF5O3S/c14-7-3-1-2-6(4-7)5-23(20,21)22-13-11(18)9(16)8(15)10(17)12(13)19/h1-4H,5H2
InChIKeyHBIDYDWSCOTXFM-UHFFFAOYSA-N
MW372.70 g/mol
LogP3.94
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate

(2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate (PubChem CID 2782921) has the molecular formula C13H6ClF5O3S and a molecular weight of 372.70 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate
PubChem CID2782921
Molecular FormulaC13H6ClF5O3S
Molecular Weight372.70 g/mol
Exact Mass371.96
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate
SMILESO=S(=O)(Cc1cccc(Cl)c1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6ClF5O3S/c14-7-3-1-2-6(4-7)5-23(20,21)22-13-11(18)9(16)8(15)10(17)12(13)19/h1-4H,5H2
InChIKeyHBIDYDWSCOTXFM-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate (CID 2782921) is (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate is O=S(=O)(Cc1cccc(Cl)c1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate?
The InChIKey is HBIDYDWSCOTXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF5O3S/c14-7-3-1-2-6(4-7)5-23(20,21)22-13-11(18)9(16)8(15)10(17)12(13)19/h1-4H,5H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate?
(2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate has a molecular weight of 372.70 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (3-chlorophenyl)methanesulfonate is sourced from PubChem (CID 2782921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).