1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate

C5HF9O6S3-2 — CID 89187666

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate
SMILESO=S([O-])C(S(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F9O6S3/c6-2(7,4(10,11)12)3(8,9)5(13,14)23(19,20)1(21(15)16)22(17)18/h1H,(H,15,16)(H,17,18)/p-2
InChIKeyKZPWBXJYIQNDOD-UHFFFAOYSA-L
MW424.24 g/mol
LogP0.87
Rot. Bonds6

About 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate

1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate (PubChem CID 89187666) has the molecular formula C5HF9O6S3-2 and a molecular weight of 424.24 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate
PubChem CID89187666
Molecular FormulaC5HF9O6S3-2
Molecular Weight424.24 g/mol
Exact Mass423.88
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate
SMILESO=S([O-])C(S(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F9O6S3/c6-2(7,4(10,11)12)3(8,9)5(13,14)23(19,20)1(21(15)16)22(17)18/h1H,(H,15,16)(H,17,18)/p-2
InChIKeyKZPWBXJYIQNDOD-UHFFFAOYSA-L
XLogP0.87
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 56776505
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862
2-amino-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetic acid
CID 152698822
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylphosphane
CID 152575055

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate (CID 89187666) is 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate is O=S([O-])C(S(=O)[O-])S(=O)(=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-nonafluorobutylsulfonylmethanedisulfinate?
The InChIKey is KZPWBXJYIQNDOD-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H3F9O6S3/c6-2(7,4(10,11)12)3(8,9)5(13,14)23(19,20)1(21(15)16)22(17)18/h1H,(H,15,16)(H,17,18)/p-2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate?
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate has a molecular weight of 424.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethanedisulfinate is sourced from PubChem (CID 89187666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).