(4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate

C10HClF12O4S — CID 10050840

IUPAC(4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(Cl)c(F)c1F)C(F)(F)C(F)(F)OC(F)(F)C(F)F
InChIInChI=1S/C10HClF12O4S/c11-1-2(12)4(14)6(5(15)3(1)13)26-28(24,25)10(22,23)9(20,21)27-8(18,19)7(16)17/h7H
InChIKeyRFCHCTXPCXWQQF-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.67
Rot. Bonds7

About (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate

(4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate (PubChem CID 10050840) has the molecular formula C10HClF12O4S and a molecular weight of 480.61 g/mol. Its IUPAC name is (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name(4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
PubChem CID10050840
Molecular FormulaC10HClF12O4S
Molecular Weight480.61 g/mol
Exact Mass479.91
IUPAC Name(4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(Cl)c(F)c1F)C(F)(F)C(F)(F)OC(F)(F)C(F)F
InChIInChI=1S/C10HClF12O4S/c11-1-2(12)4(14)6(5(15)3(1)13)26-28(24,25)10(22,23)9(20,21)27-8(18,19)7(16)17/h7H
InChIKeyRFCHCTXPCXWQQF-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.67
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The IUPAC name of (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate (CID 10050840) is (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate.
What is the SMILES notation for (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The canonical SMILES for (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate is O=S(=O)(Oc1c(F)c(F)c(Cl)c(F)c1F)C(F)(F)C(F)(F)OC(F)(F)C(F)F.
What is the InChIKey of (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The InChIKey is RFCHCTXPCXWQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10HClF12O4S/c11-1-2(12)4(14)6(5(15)3(1)13)26-28(24,25)10(22,23)9(20,21)27-8(18,19)7(16)17/h7H.
What are the key properties of (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
(4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate has a molecular weight of 480.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3,5,6-tetrafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 10050840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).