2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid

C10H2F19NO4S — CID 139895310

IUPAC2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid
SMILESO=C(O)C(F)(F)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
InChIInChI=1S/C10H2F19NO4S/c11-2(12,1(31)32)30-35(33,34)10(28,29)8(23,24)6(19,20)4(15,16)3(13,14)5(17,18)7(21,22)9(25,26)27/h30H,(H,31,32)
InChIKeyDEWISEFEQPPHIV-UHFFFAOYSA-N
MW593.16 g/mol
LogP4.55
Rot. Bonds10

About 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid

2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid (PubChem CID 139895310) has the molecular formula C10H2F19NO4S and a molecular weight of 593.16 g/mol. Its IUPAC name is 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid
PubChem CID139895310
Molecular FormulaC10H2F19NO4S
Molecular Weight593.16 g/mol
Exact Mass592.94
IUPAC Name2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid
SMILESO=C(O)C(F)(F)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
InChIInChI=1S/C10H2F19NO4S/c11-2(12,1(31)32)30-35(33,34)10(28,29)8(23,24)6(19,20)4(15,16)3(13,14)5(17,18)7(21,22)9(25,26)27/h30H,(H,31,32)
InChIKeyDEWISEFEQPPHIV-UHFFFAOYSA-N
XLogP4.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.16
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Perfluorooctane sulfonamidoacetic acid
CID 10507011
Perfluoroheptane sulfonamido acetic acid
CID 139595852
Perfluorodecane sulfonamido acetic acid
CID 21267714
2-[Fluoro(perfluorooctylsulfonyl)amino]acetic acid
CID 91011461
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
Chromium;2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid
CID 88089923
2,2-Difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid
CID 88089924
Sodium 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
CID 139895309

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid (CID 139895310) is 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid is O=C(O)C(F)(F)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.
What is the InChIKey of 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid?
The InChIKey is DEWISEFEQPPHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F19NO4S/c11-2(12,1(31)32)30-35(33,34)10(28,29)8(23,24)6(19,20)4(15,16)3(13,14)5(17,18)7(21,22)9(25,26)27/h30H,(H,31,32).
What are the key properties of 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid?
2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid has a molecular weight of 593.16 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid is sourced from PubChem (CID 139895310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).