2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid

C12H3Cl2F5O3S — CID 57361654

IUPAC2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc(-c2c(F)c(F)c(F)c(F)c2F)c1Cl
InChIInChI=1S/C12H3Cl2F5O3S/c13-3-1-4(7(14)5(2-3)23(20,21)22)6-8(15)10(17)12(19)11(18)9(6)16/h1-2H,(H,20,21,22)
InChIKeyUDKMVIOZMLPOQC-UHFFFAOYSA-N
MW393.12 g/mol
LogP4.60
Rot. Bonds2

About 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid

2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid (PubChem CID 57361654) has the molecular formula C12H3Cl2F5O3S and a molecular weight of 393.12 g/mol. Its IUPAC name is 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid
PubChem CID57361654
Molecular FormulaC12H3Cl2F5O3S
Molecular Weight393.12 g/mol
Exact Mass391.91
IUPAC Name2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc(-c2c(F)c(F)c(F)c(F)c2F)c1Cl
InChIInChI=1S/C12H3Cl2F5O3S/c13-3-1-4(7(14)5(2-3)23(20,21)22)6-8(15)10(17)12(19)11(18)9(6)16/h1-2H,(H,20,21,22)
InChIKeyUDKMVIOZMLPOQC-UHFFFAOYSA-N
XLogP4.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid?
The IUPAC name of 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid (CID 57361654) is 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid.
What is the SMILES notation for 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid?
The canonical SMILES for 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid is O=S(=O)(O)c1cc(Cl)cc(-c2c(F)c(F)c(F)c(F)c2F)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid?
The InChIKey is UDKMVIOZMLPOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl2F5O3S/c13-3-1-4(7(14)5(2-3)23(20,21)22)6-8(15)10(17)12(19)11(18)9(6)16/h1-2H,(H,20,21,22).
What are the key properties of 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid?
2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid has a molecular weight of 393.12 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid is sourced from PubChem (CID 57361654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).