1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid

C6HF13O2S — CID 10971025

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)22(20)21/h(H,20,21)
InChIKeyIYYLVCKNCOIEJX-UHFFFAOYSA-N
MW384.11 g/mol
LogP3.90
Rot. Bonds5

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid (PubChem CID 10971025) has the molecular formula C6HF13O2S and a molecular weight of 384.11 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid
PubChem CID10971025
Molecular FormulaC6HF13O2S
Molecular Weight384.11 g/mol
Exact Mass383.95
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)22(20)21/h(H,20,21)
InChIKeyIYYLVCKNCOIEJX-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.11
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Perfluorohexanesulfonic Acid
CID 67734
Perfluorobutanesulfonic acid
CID 67815
1-Butanesulfinic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-
CID 596595
Perfluoroheptanesulfonic acid
CID 67820
Perfluoropentanesulfonic acid
CID 75922
Perfluorohexanesulfonate
CID 16760155
Perfluorooctanesulfinic acid
CID 110548
5H-Perfluorohexanesulfonic acid
CID 139594766
6-(Pentafluorosulfanyl)perfluorohexyl sulfonic acid
CID 139595603
Perfluorocyclohexane sulfonic acid
CID 76553
Perfluoroheptane sulfinate
CID 110546
Perfluoropentane-1-sulfinic acid
CID 22186453

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid (CID 10971025) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid is O=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid?
The InChIKey is IYYLVCKNCOIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF13O2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)22(20)21/h(H,20,21).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid has a molecular weight of 384.11 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinic acid is sourced from PubChem (CID 10971025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).