3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate

C17H24F10NO4S- — CID 123423169

IUPAC3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate
SMILESCC(C)(CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C17H25F10NO4S/c1-13(2,10-12(29)30)6-4-7-28-33(31,32)8-3-5-11(15(19,20)21)9-14(18,16(22,23)24)17(25,26)27/h11,28H,3-10H2,1-2H3,(H,29,30)/p-1
InChIKeyHQOAYPDYUJDIPI-UHFFFAOYSA-M
MW528.43 g/mol
LogP4.03
Rot. Bonds13

About 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate

3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate (PubChem CID 123423169) has the molecular formula C17H24F10NO4S- and a molecular weight of 528.43 g/mol. Its IUPAC name is 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate.

Molecular Properties

Compound Name3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate
PubChem CID123423169
Molecular FormulaC17H24F10NO4S-
Molecular Weight528.43 g/mol
Exact Mass528.13
IUPAC Name3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate
SMILESCC(C)(CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C17H25F10NO4S/c1-13(2,10-12(29)30)6-4-7-28-33(31,32)8-3-5-11(15(19,20)21)9-14(18,16(22,23)24)17(25,26)27/h11,28H,3-10H2,1-2H3,(H,29,30)/p-1
InChIKeyHQOAYPDYUJDIPI-UHFFFAOYSA-M
XLogP4.03
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate?
The IUPAC name of 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate (CID 123423169) is 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate.
What is the SMILES notation for 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate?
The canonical SMILES for 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate is CC(C)(CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate?
The InChIKey is HQOAYPDYUJDIPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25F10NO4S/c1-13(2,10-12(29)30)6-4-7-28-33(31,32)8-3-5-11(15(19,20)21)9-14(18,16(22,23)24)17(25,26)27/h11,28H,3-10H2,1-2H3,(H,29,30)/p-1.
What are the key properties of 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate?
3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate has a molecular weight of 528.43 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate is sourced from PubChem (CID 123423169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).