7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid

C16H30F3NO6S — CID 88823543

IUPAC7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)CCCCC(O)COCCC(F)(F)F
InChIInChI=1S/C16H30F3NO6S/c17-16(18,19)9-11-26-13-14(21)7-4-6-12-27(24,25)20-10-5-2-1-3-8-15(22)23/h14,20-21H,1-13H2,(H,22,23)
InChIKeyLVWUKVIVMXWVOA-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.44
Rot. Bonds17

About 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid

7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid (PubChem CID 88823543) has the molecular formula C16H30F3NO6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid
PubChem CID88823543
Molecular FormulaC16H30F3NO6S
Molecular Weight421.48 g/mol
Exact Mass421.17
IUPAC Name7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)CCCCC(O)COCCC(F)(F)F
InChIInChI=1S/C16H30F3NO6S/c17-16(18,19)9-11-26-13-14(21)7-4-6-12-27(24,25)20-10-5-2-1-3-8-15(22)23/h14,20-21H,1-13H2,(H,22,23)
InChIKeyLVWUKVIVMXWVOA-UHFFFAOYSA-N
XLogP2.44
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid?
The IUPAC name of 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid (CID 88823543) is 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid?
The canonical SMILES for 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid is O=C(O)CCCCCCNS(=O)(=O)CCCCC(O)COCCC(F)(F)F.
What is the InChIKey of 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid?
The InChIKey is LVWUKVIVMXWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO6S/c17-16(18,19)9-11-26-13-14(21)7-4-6-12-27(24,25)20-10-5-2-1-3-8-15(22)23/h14,20-21H,1-13H2,(H,22,23).
What are the key properties of 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid?
7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid has a molecular weight of 421.48 g/mol, XLogP of 2.44, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid is sourced from PubChem (CID 88823543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).