N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide

C11H11ClF13NO2S — CID 53469612

IUPACN-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCl
InChIInChI=1S/C11H11ClF13NO2S/c12-3-1-4-26-29(27,28)5-2-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)25/h26H,1-5H2
InChIKeyVEXSTOBQSRKCIV-UHFFFAOYSA-N
MW503.71 g/mol
LogP4.66
Rot. Bonds11

About N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide

N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide (PubChem CID 53469612) has the molecular formula C11H11ClF13NO2S and a molecular weight of 503.71 g/mol. Its IUPAC name is N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
PubChem CID53469612
Molecular FormulaC11H11ClF13NO2S
Molecular Weight503.71 g/mol
Exact Mass503.00
IUPAC NameN-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCl
InChIInChI=1S/C11H11ClF13NO2S/c12-3-1-4-26-29(27,28)5-2-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)25/h26H,1-5H2
InChIKeyVEXSTOBQSRKCIV-UHFFFAOYSA-N
XLogP4.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
The IUPAC name of N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide (CID 53469612) is N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
The canonical SMILES for N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide is O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCl.
What is the InChIKey of N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
The InChIKey is VEXSTOBQSRKCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF13NO2S/c12-3-1-4-26-29(27,28)5-2-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)25/h26H,1-5H2.
What are the key properties of N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide has a molecular weight of 503.71 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide is sourced from PubChem (CID 53469612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).