methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C6H7F9O3S2 — CID 162540843

IUPACmethylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCSC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H6S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-3-2/h(H,14,15,16);1-2H3
InChIKeyRSBHQNZEWDEJFU-UHFFFAOYSA-N
MW362.24 g/mol
LogP3.28
Rot. Bonds3

About methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 162540843) has the molecular formula C6H7F9O3S2 and a molecular weight of 362.24 g/mol. Its IUPAC name is methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Namemethylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID162540843
Molecular FormulaC6H7F9O3S2
Molecular Weight362.24 g/mol
Exact Mass361.97
IUPAC Namemethylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCSC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H6S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-3-2/h(H,14,15,16);1-2H3
InChIKeyRSBHQNZEWDEJFU-UHFFFAOYSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 87127947

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 162540843) is methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CSC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is RSBHQNZEWDEJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C2H6S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-3-2/h(H,14,15,16);1-2H3.
What are the key properties of methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 362.24 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 162540843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).