tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite

C7Br3F11O3S — CID 22892705

IUPACtribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESO=S(OC(Br)(Br)Br)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C7Br3F11O3S/c8-7(9,10)24-25(22)23-6(21)4(17,18)2(13,14)1(11,12)3(15,16)5(6,19)20
InChIKeyAZJNONBRRXWGCE-UHFFFAOYSA-N
MW612.83 g/mol
LogP5.25
Rot. Bonds3

About tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite

tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (PubChem CID 22892705) has the molecular formula C7Br3F11O3S and a molecular weight of 612.83 g/mol. Its IUPAC name is tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.

Molecular Properties

Compound Nametribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
PubChem CID22892705
Molecular FormulaC7Br3F11O3S
Molecular Weight612.83 g/mol
Exact Mass609.69
IUPAC Nametribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESO=S(OC(Br)(Br)Br)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C7Br3F11O3S/c8-7(9,10)24-25(22)23-6(21)4(17,18)2(13,14)1(11,12)3(15,16)5(6,19)20
InChIKeyAZJNONBRRXWGCE-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The IUPAC name of tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (CID 22892705) is tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.
What is the SMILES notation for tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The canonical SMILES for tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is O=S(OC(Br)(Br)Br)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The InChIKey is AZJNONBRRXWGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7Br3F11O3S/c8-7(9,10)24-25(22)23-6(21)4(17,18)2(13,14)1(11,12)3(15,16)5(6,19)20.
What are the key properties of tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite has a molecular weight of 612.83 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tribromomethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is sourced from PubChem (CID 22892705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).