2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine

C14H9F4NO4S — CID 91213775

IUPAC2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine
SMILESO=S(O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C14H9F4NO4S/c15-13(16)14(17,18)23-12-7-9(3-6-11(12)22-13)8-1-4-10(5-2-8)19-24(20)21/h1-7,19H,(H,20,21)
InChIKeyIICWIYLZOUCJPN-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.86
Rot. Bonds3

About 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine

2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine (PubChem CID 91213775) has the molecular formula C14H9F4NO4S and a molecular weight of 363.29 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine
PubChem CID91213775
Molecular FormulaC14H9F4NO4S
Molecular Weight363.29 g/mol
Exact Mass363.02
IUPAC Name2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine
SMILESO=S(O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C14H9F4NO4S/c15-13(16)14(17,18)23-12-7-9(3-6-11(12)22-13)8-1-4-10(5-2-8)19-24(20)21/h1-7,19H,(H,20,21)
InChIKeyIICWIYLZOUCJPN-UHFFFAOYSA-N
XLogP3.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine?
The IUPAC name of 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine (CID 91213775) is 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine.
What is the SMILES notation for 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine?
The canonical SMILES for 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine is O=S(O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine?
The InChIKey is IICWIYLZOUCJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO4S/c15-13(16)14(17,18)23-12-7-9(3-6-11(12)22-13)8-1-4-10(5-2-8)19-24(20)21/h1-7,19H,(H,20,21).
What are the key properties of 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine?
2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine has a molecular weight of 363.29 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-6-[4-(sulfinoamino)phenyl]-1,4-benzodioxine is sourced from PubChem (CID 91213775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).