1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid

C17H19F4NO7S — CID 89297237

IUPAC1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1cccc(NC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C17H19F4NO7S/c1-11(2)14(23)29-13-7-5-6-12(10-13)22-15(24)28-9-4-3-8-16(18,19)17(20,21)30(25,26)27/h5-7,10H,1,3-4,8-9H2,2H3,(H,22,24)(H,25,26,27)
InChIKeySRUAYWGNHPZBDI-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.00
Rot. Bonds10

About 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid

1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid (PubChem CID 89297237) has the molecular formula C17H19F4NO7S and a molecular weight of 457.40 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid
PubChem CID89297237
Molecular FormulaC17H19F4NO7S
Molecular Weight457.40 g/mol
Exact Mass457.08
IUPAC Name1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1cccc(NC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C17H19F4NO7S/c1-11(2)14(23)29-13-7-5-6-12(10-13)22-15(24)28-9-4-3-8-16(18,19)17(20,21)30(25,26)27/h5-7,10H,1,3-4,8-9H2,2H3,(H,22,24)(H,25,26,27)
InChIKeySRUAYWGNHPZBDI-UHFFFAOYSA-N
XLogP4.00
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid (CID 89297237) is 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid is C=C(C)C(=O)Oc1cccc(NC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid?
The InChIKey is SRUAYWGNHPZBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO7S/c1-11(2)14(23)29-13-7-5-6-12(10-13)22-15(24)28-9-4-3-8-16(18,19)17(20,21)30(25,26)27/h5-7,10H,1,3-4,8-9H2,2H3,(H,22,24)(H,25,26,27).
What are the key properties of 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid?
1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid has a molecular weight of 457.40 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid is sourced from PubChem (CID 89297237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).