(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate

C38H77FO4S — CID 175528705

IUPAC(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCC)C(F)(CCCCCCCCCCCCC)OS(=O)(=O)O
InChIInChI=1S/C38H77FO4S/c1-4-7-10-13-16-19-21-23-26-29-32-35-37(34-31-28-25-18-15-12-9-6-3)38(39,43-44(40,41)42)36-33-30-27-24-22-20-17-14-11-8-5-2/h37H,4-36H2,1-3H3,(H,40,41,42)
InChIKeyDTZNHWPPXGOMPY-UHFFFAOYSA-N
MW649.10 g/mol
LogP14.02
Rot. Bonds36

About (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate

(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate (PubChem CID 175528705) has the molecular formula C38H77FO4S and a molecular weight of 649.10 g/mol. Its IUPAC name is (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate.

Molecular Properties

Compound Name(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
PubChem CID175528705
Molecular FormulaC38H77FO4S
Molecular Weight649.10 g/mol
Exact Mass648.55
IUPAC Name(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCC)C(F)(CCCCCCCCCCCCC)OS(=O)(=O)O
InChIInChI=1S/C38H77FO4S/c1-4-7-10-13-16-19-21-23-26-29-32-35-37(34-31-28-25-18-15-12-9-6-3)38(39,43-44(40,41)42)36-33-30-27-24-22-20-17-14-11-8-5-2/h37H,4-36H2,1-3H3,(H,40,41,42)
InChIKeyDTZNHWPPXGOMPY-UHFFFAOYSA-N
XLogP14.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 514.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
CID 141017860
19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
CID 141017866
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
1,1-diethoxydodecyl hydrogen sulfate
CID 22673001
1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate
CID 175684928
tricosane;trifluoromethanesulfonic acid
CID 161255361
hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate
CID 18955105
2,2-didodecyl-3-nonylpentadecanamide
CID 175756263
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
pentadecan-2-yloxy hydrogen sulfate
CID 141299073
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087

Frequently Asked Questions

What is the IUPAC name of (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate?
The IUPAC name of (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate (CID 175528705) is (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate.
What is the SMILES notation for (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate?
The canonical SMILES for (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate is CCCCCCCCCCCCCC(CCCCCCCCCC)C(F)(CCCCCCCCCCCCC)OS(=O)(=O)O.
What is the InChIKey of (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate?
The InChIKey is DTZNHWPPXGOMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77FO4S/c1-4-7-10-13-16-19-21-23-26-29-32-35-37(34-31-28-25-18-15-12-9-6-3)38(39,43-44(40,41)42)36-33-30-27-24-22-20-17-14-11-8-5-2/h37H,4-36H2,1-3H3,(H,40,41,42).
What are the key properties of (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate?
(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate has a molecular weight of 649.10 g/mol, XLogP of 14.02, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate is sourced from PubChem (CID 175528705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).