6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate

C12H11F14O2S- — CID 162540797

IUPAC6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate
SMILESO=S([O-])CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F14O2S/c13-7(9(15,16)17,10(18,19)20)4-6(2-1-3-29(27)28)5-8(14,11(21,22)23)12(24,25)26/h6H,1-5H2,(H,27,28)/p-1
InChIKeyMTAYVHUBZBBJDA-UHFFFAOYSA-M
MW485.26 g/mol
LogP5.71
Rot. Bonds8

About 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate

6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate (PubChem CID 162540797) has the molecular formula C12H11F14O2S- and a molecular weight of 485.26 g/mol. Its IUPAC name is 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate.

Molecular Properties

Compound Name6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate
PubChem CID162540797
Molecular FormulaC12H11F14O2S-
Molecular Weight485.26 g/mol
Exact Mass485.03
IUPAC Name6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate
SMILESO=S([O-])CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F14O2S/c13-7(9(15,16)17,10(18,19)20)4-6(2-1-3-29(27)28)5-8(14,11(21,22)23)12(24,25)26/h6H,1-5H2,(H,27,28)/p-1
InChIKeyMTAYVHUBZBBJDA-UHFFFAOYSA-M
XLogP5.71
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.26
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate?
The IUPAC name of 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate (CID 162540797) is 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate.
What is the SMILES notation for 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate?
The canonical SMILES for 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate is O=S([O-])CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate?
The InChIKey is MTAYVHUBZBBJDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F14O2S/c13-7(9(15,16)17,10(18,19)20)4-6(2-1-3-29(27)28)5-8(14,11(21,22)23)12(24,25)26/h6H,1-5H2,(H,27,28)/p-1.
What are the key properties of 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate?
6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate has a molecular weight of 485.26 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate is sourced from PubChem (CID 162540797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).