N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide

C11H11ClF13NO2S — CID 53469611

IUPACN-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide
SMILESCN(CCCl)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11ClF13NO2S/c1-26(4-3-12)29(27,28)5-2-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)25/h2-5H2,1H3
InChIKeyVOUPTPHRWVAUSN-UHFFFAOYSA-N
MW503.71 g/mol
LogP4.62
Rot. Bonds10

About N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide

N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide (PubChem CID 53469611) has the molecular formula C11H11ClF13NO2S and a molecular weight of 503.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide
PubChem CID53469611
Molecular FormulaC11H11ClF13NO2S
Molecular Weight503.71 g/mol
Exact Mass503.00
IUPAC NameN-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide
SMILESCN(CCCl)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11ClF13NO2S/c1-26(4-3-12)29(27,28)5-2-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)25/h2-5H2,1H3
InChIKeyVOUPTPHRWVAUSN-UHFFFAOYSA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide (CID 53469611) is N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide is CN(CCCl)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide?
The InChIKey is VOUPTPHRWVAUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF13NO2S/c1-26(4-3-12)29(27,28)5-2-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)25/h2-5H2,1H3.
What are the key properties of N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide?
N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide has a molecular weight of 503.71 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-methyloctane-1-sulfonamide is sourced from PubChem (CID 53469611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).