7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid

C17H32F3NO5S — CID 88805489

IUPAC7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)CCCCC(O)CCCCC(F)(F)F
InChIInChI=1S/C17H32F3NO5S/c18-17(19,20)12-6-4-9-15(22)10-5-8-14-27(25,26)21-13-7-2-1-3-11-16(23)24/h15,21-22H,1-14H2,(H,23,24)
InChIKeyMDOPMEMWRQWUBS-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.59
Rot. Bonds17

About 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid

7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid (PubChem CID 88805489) has the molecular formula C17H32F3NO5S and a molecular weight of 419.51 g/mol. Its IUPAC name is 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid
PubChem CID88805489
Molecular FormulaC17H32F3NO5S
Molecular Weight419.51 g/mol
Exact Mass419.20
IUPAC Name7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)CCCCC(O)CCCCC(F)(F)F
InChIInChI=1S/C17H32F3NO5S/c18-17(19,20)12-6-4-9-15(22)10-5-8-14-27(25,26)21-13-7-2-1-3-11-16(23)24/h15,21-22H,1-14H2,(H,23,24)
InChIKeyMDOPMEMWRQWUBS-UHFFFAOYSA-N
XLogP3.59
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate
CID 88805492
7-[[5-Hydroxy-6-(3,3,3-trifluoropropoxy)hexyl]sulfonylamino]heptanoic acid
CID 88823543
4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid
CID 143018756
7-(4,4,4-Trifluorobutylsulfonylamino)heptanoic acid
CID 83067876
7-(4-Pentanoyloxynonylsulfonylamino)heptanoic acid
CID 20327653
7-(4-Butanoyloxynonylsulfonylamino)heptanoic acid
CID 20327675
7-[4-(2-Methylpropanoyloxy)nonylsulfonylamino]heptanoic acid
CID 20327695
7-(4-Propanoyloxynonylsulfonylamino)heptanoic acid
CID 20327700
7-(4-Formyloxynonylsulfonylamino)heptanoic acid
CID 20327712
7-(5-Hydroxydec-3-ynylsulfonylamino)heptanoic acid
CID 88804964
7-(5-Hydroxydodecylsulfonylamino)heptanoic acid
CID 88805178
Decyl 7-(5-hydroxydecylsulfonylamino)heptanoate
CID 88805184

Frequently Asked Questions

What is the IUPAC name of 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid?
The IUPAC name of 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid (CID 88805489) is 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid?
The canonical SMILES for 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid is O=C(O)CCCCCCNS(=O)(=O)CCCCC(O)CCCCC(F)(F)F.
What is the InChIKey of 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid?
The InChIKey is MDOPMEMWRQWUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3NO5S/c18-17(19,20)12-6-4-9-15(22)10-5-8-14-27(25,26)21-13-7-2-1-3-11-16(23)24/h15,21-22H,1-14H2,(H,23,24).
What are the key properties of 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid?
7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid has a molecular weight of 419.51 g/mol, XLogP of 3.59, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(10,10,10-trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid is sourced from PubChem (CID 88805489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).