(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid

C13H8F17NO6S — CID 18595984

IUPAC(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=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)C(=O)O
InChIInChI=1S/C13H8F17NO6S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(36,37)31-3(5(34)35)1-2-4(32)33/h3,31H,1-2H2,(H,32,33)(H,34,35)/t3-/m0/s1
InChIKeyHCRKCTGHZXNNJK-VKHMYHEASA-N
MW629.24 g/mol
LogP4.19
Rot. Bonds13

About (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid

(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid (PubChem CID 18595984) has the molecular formula C13H8F17NO6S and a molecular weight of 629.24 g/mol. Its IUPAC name is (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid
PubChem CID18595984
Molecular FormulaC13H8F17NO6S
Molecular Weight629.24 g/mol
Exact Mass628.98
IUPAC Name(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=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)C(=O)O
InChIInChI=1S/C13H8F17NO6S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(36,37)31-3(5(34)35)1-2-4(32)33/h3,31H,1-2H2,(H,32,33)(H,34,35)/t3-/m0/s1
InChIKeyHCRKCTGHZXNNJK-VKHMYHEASA-N
XLogP4.19
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.24
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid (CID 18595984) is (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid is O=C(O)CC[C@H](NS(=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)C(=O)O.
What is the InChIKey of (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid?
The InChIKey is HCRKCTGHZXNNJK-VKHMYHEASA-N. The full InChI is InChI=1S/C13H8F17NO6S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(36,37)31-3(5(34)35)1-2-4(32)33/h3,31H,1-2H2,(H,32,33)(H,34,35)/t3-/m0/s1.
What are the key properties of (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid?
(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid has a molecular weight of 629.24 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid is sourced from PubChem (CID 18595984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).