2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol

C19H32F5NO2S — CID 122196153

IUPAC2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCCCCCCCCc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C19H32F5NO2S/c20-28(21,22,23,24)18-12-9-11-17(14-18)10-7-5-3-1-2-4-6-8-13-19(25,15-26)16-27/h9,11-12,14,26-27H,1-8,10,13,15-16,25H2
InChIKeyITSWQZNMBTYNMX-UHFFFAOYSA-N
MW433.53 g/mol
LogP6.08
Rot. Bonds14

About 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol

2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol (PubChem CID 122196153) has the molecular formula C19H32F5NO2S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol
PubChem CID122196153
Molecular FormulaC19H32F5NO2S
Molecular Weight433.53 g/mol
Exact Mass433.21
IUPAC Name2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCCCCCCCCc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C19H32F5NO2S/c20-28(21,22,23,24)18-12-9-11-17(14-18)10-7-5-3-1-2-4-6-8-13-19(25,15-26)16-27/h9,11-12,14,26-27H,1-8,10,13,15-16,25H2
InChIKeyITSWQZNMBTYNMX-UHFFFAOYSA-N
XLogP6.08
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol (CID 122196153) is 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol is NC(CO)(CO)CCCCCCCCCCc1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol?
The InChIKey is ITSWQZNMBTYNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F5NO2S/c20-28(21,22,23,24)18-12-9-11-17(14-18)10-7-5-3-1-2-4-6-8-13-19(25,15-26)16-27/h9,11-12,14,26-27H,1-8,10,13,15-16,25H2.
What are the key properties of 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol?
2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol has a molecular weight of 433.53 g/mol, XLogP of 6.08, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[10-[3-(pentafluoro-λ6-sulfanyl)phenyl]decyl]propane-1,3-diol is sourced from PubChem (CID 122196153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).