acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

C13H12F17NO4S — CID 162338008

IUPACacetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
SMILESCC(=O)O.CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F17NO2S.C2H4O2/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;1-2(3)4/h29H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyZQKVTNUEGZUYBB-UHFFFAOYSA-N
MW601.27 g/mol
LogP5.37
Rot. Bonds10

About acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide

acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide (PubChem CID 162338008) has the molecular formula C13H12F17NO4S and a molecular weight of 601.27 g/mol. Its IUPAC name is acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide.

Molecular Properties

Compound Nameacetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
PubChem CID162338008
Molecular FormulaC13H12F17NO4S
Molecular Weight601.27 g/mol
Exact Mass601.02
IUPAC Nameacetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
SMILESCC(=O)O.CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F17NO2S.C2H4O2/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;1-2(3)4/h29H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyZQKVTNUEGZUYBB-UHFFFAOYSA-N
XLogP5.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.27
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Perfluorooctane sulfonamidoacetic acid
CID 10507011
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propanoic acid
CID 54479698
3-(2-(Perfluorohexyl)ethylsulfonylamino)propanoic acid
CID 163324817
FHxSAA
CID 139596791
Perfluoroheptane sulfonamido acetic acid
CID 139595852
Perfluorodecane sulfonamido acetic acid
CID 21267714
Perfluorononane sulfonamido acetic acid
CID 163324089
Perfluoroundecane sulfonamido acetic acid
CID 163324090
Perfluorododecane sulfonamido acetic acid
CID 163324091
Perfluorotridecane sulfonamido acetic acid
CID 163324092
Perfluorotetradacane sulfonamido acetic acid
CID 163324093
2-aminoacetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-hexyloctane-1-sulfonamide
CID 88264233

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
The IUPAC name of acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide (CID 162338008) is acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide.
What is the SMILES notation for acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
The canonical SMILES for acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide is CC(=O)O.CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
The InChIKey is ZQKVTNUEGZUYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F17NO2S.C2H4O2/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;1-2(3)4/h29H,2-3H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide?
acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide has a molecular weight of 601.27 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide is sourced from PubChem (CID 162338008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).