ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate

C21H38F3NO6S — CID 88805492

IUPACethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate
SMILESCCOC(=O)CCCCCCNS(=O)(=O)CCCCC(CCCCC(F)(F)F)OC(C)=O
InChIInChI=1S/C21H38F3NO6S/c1-3-30-20(27)14-6-4-5-10-16-25-32(28,29)17-11-8-13-19(31-18(2)26)12-7-9-15-21(22,23)24/h19,25H,3-17H2,1-2H3
InChIKeyVUFCHRIGAZDHAW-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.64
Rot. Bonds19

About ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate

ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate (PubChem CID 88805492) has the molecular formula C21H38F3NO6S and a molecular weight of 489.60 g/mol. Its IUPAC name is ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate
PubChem CID88805492
Molecular FormulaC21H38F3NO6S
Molecular Weight489.60 g/mol
Exact Mass489.24
IUPAC Nameethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate
SMILESCCOC(=O)CCCCCCNS(=O)(=O)CCCCC(CCCCC(F)(F)F)OC(C)=O
InChIInChI=1S/C21H38F3NO6S/c1-3-30-20(27)14-6-4-5-10-16-25-32(28,29)17-11-8-13-19(31-18(2)26)12-7-9-15-21(22,23)24/h19,25H,3-17H2,1-2H3
InChIKeyVUFCHRIGAZDHAW-UHFFFAOYSA-N
XLogP4.64
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate?
The IUPAC name of ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate (CID 88805492) is ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate.
What is the SMILES notation for ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate?
The canonical SMILES for ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate is CCOC(=O)CCCCCCNS(=O)(=O)CCCCC(CCCCC(F)(F)F)OC(C)=O.
What is the InChIKey of ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate?
The InChIKey is VUFCHRIGAZDHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F3NO6S/c1-3-30-20(27)14-6-4-5-10-16-25-32(28,29)17-11-8-13-19(31-18(2)26)12-7-9-15-21(22,23)24/h19,25H,3-17H2,1-2H3.
What are the key properties of ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate?
ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate has a molecular weight of 489.60 g/mol, XLogP of 4.64, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate is sourced from PubChem (CID 88805492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).