2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid

C18H11ClF17NO4S — CID 23645758

IUPAC2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=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/C18H11ClF17NO4S/c1-7(10(38)39)37(6-8-4-2-3-5-9(8)19)42(40,41)18(35,36)16(30,31)14(26,27)12(22,23)11(20,21)13(24,25)15(28,29)17(32,33)34/h2-5,7H,6H2,1H3,(H,38,39)
InChIKeyWLZZAHJBIVLYKV-UHFFFAOYSA-N
MW695.77 g/mol
LogP6.91
Rot. Bonds12

About 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid

2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid (PubChem CID 23645758) has the molecular formula C18H11ClF17NO4S and a molecular weight of 695.77 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid
PubChem CID23645758
Molecular FormulaC18H11ClF17NO4S
Molecular Weight695.77 g/mol
Exact Mass694.98
IUPAC Name2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=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/C18H11ClF17NO4S/c1-7(10(38)39)37(6-8-4-2-3-5-9(8)19)42(40,41)18(35,36)16(30,31)14(26,27)12(22,23)11(20,21)13(24,25)15(28,29)17(32,33)34/h2-5,7H,6H2,1H3,(H,38,39)
InChIKeyWLZZAHJBIVLYKV-UHFFFAOYSA-N
XLogP6.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid (CID 23645758) is 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=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-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid?
The InChIKey is WLZZAHJBIVLYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF17NO4S/c1-7(10(38)39)37(6-8-4-2-3-5-9(8)19)42(40,41)18(35,36)16(30,31)14(26,27)12(22,23)11(20,21)13(24,25)15(28,29)17(32,33)34/h2-5,7H,6H2,1H3,(H,38,39).
What are the key properties of 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid?
2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid has a molecular weight of 695.77 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 23645758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).