1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid

C4HF9O2S — CID 596595

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h(H,14,15)
InChIKeyTWIYDBQRYCWOAU-UHFFFAOYSA-N
MW284.10 g/mol
LogP2.63
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid (PubChem CID 596595) has the molecular formula C4HF9O2S and a molecular weight of 284.10 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid
PubChem CID596595
Molecular FormulaC4HF9O2S
Molecular Weight284.10 g/mol
Exact Mass283.96
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h(H,14,15)
InChIKeyTWIYDBQRYCWOAU-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 52.63
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
Perfluorobutanesulfonate
CID 3741048
Perfluoropentanesulfonic acid
CID 75922
Pentafluoroethanesulfonic acid
CID 10219841
Sodium 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfinate
CID 23671909
Tridecafluoro-1-hexanesulfinic acid
CID 10971025
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic acid
CID 3018003
Perfluoropropanesulfonic acid
CID 9859771
Pfsa-H; C4H2F8O3S
CID 59736185
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonimidic acid
CID 118589680
4-(Pentafluorosulfanyl)perfluorobutyl sulfonic acid
CID 131717604

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid (CID 596595) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid is O=S(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid?
The InChIKey is TWIYDBQRYCWOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h(H,14,15).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid has a molecular weight of 284.10 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinic acid is sourced from PubChem (CID 596595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).