1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane

C6HF13NO2S- — CID 175521990

IUPAC1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane
SMILESO=S([O-])NC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F13NO2S/c7-1(8,2(9,10)5(14,15)16)4(13,20-23(21)22)3(11,12)6(17,18)19/h20H,(H,21,22)/p-1
InChIKeyNNSJDZRINXBLOW-UHFFFAOYSA-M
MW398.12 g/mol
LogP3.07
Rot. Bonds5

About 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane

1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane (PubChem CID 175521990) has the molecular formula C6HF13NO2S- and a molecular weight of 398.12 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane
PubChem CID175521990
Molecular FormulaC6HF13NO2S-
Molecular Weight398.12 g/mol
Exact Mass397.95
IUPAC Name1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane
SMILESO=S([O-])NC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F13NO2S/c7-1(8,2(9,10)5(14,15)16)4(13,20-23(21)22)3(11,12)6(17,18)19/h20H,(H,21,22)/p-1
InChIKeyNNSJDZRINXBLOW-UHFFFAOYSA-M
XLogP3.07
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane with MolForge

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Related Compounds

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CID 170845218
CID 170845218
N-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)formamide
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3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfite
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1-[2,2-dimethoxyethyl(sulfinato)amino]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane?
The IUPAC name of 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane (CID 175521990) is 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane is O=S([O-])NC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane?
The InChIKey is NNSJDZRINXBLOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H2F13NO2S/c7-1(8,2(9,10)5(14,15)16)4(13,20-23(21)22)3(11,12)6(17,18)19/h20H,(H,21,22)/p-1.
What are the key properties of 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane?
1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane has a molecular weight of 398.12 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(sulfinatoamino)hexane is sourced from PubChem (CID 175521990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).