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

C10H9ClF13NO2S — CID 53469802

IUPACN-(2-chloroethyl)-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)NCCCl
InChIInChI=1S/C10H9ClF13NO2S/c11-2-3-25-28(26,27)4-1-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h25H,1-4H2
InChIKeyGBVBXELFKIGYKS-UHFFFAOYSA-N
MW489.68 g/mol
LogP4.27
Rot. Bonds10

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

N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide (PubChem CID 53469802) has the molecular formula C10H9ClF13NO2S and a molecular weight of 489.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
PubChem CID53469802
Molecular FormulaC10H9ClF13NO2S
Molecular Weight489.68 g/mol
Exact Mass488.98
IUPAC NameN-(2-chloroethyl)-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)NCCCl
InChIInChI=1S/C10H9ClF13NO2S/c11-2-3-25-28(26,27)4-1-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h25H,1-4H2
InChIKeyGBVBXELFKIGYKS-UHFFFAOYSA-N
XLogP4.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
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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Related Compounds

N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
CID 49869204
CF3(CF2)5(CH2)2SO2NH(CH2)3Cl
CID 53469612
5-chloro-N-(2,2,3,3,4,4,4-heptafluorobutyl)hexane-1-sulfonamide
CID 57097858
N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
CID 85969975
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-propyloctane-1-sulfonamide
CID 175467060
N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058641
2-chloro-N-(2,2,3,3-tetrafluoropropyl)ethanesulfonamide
CID 106295320
2-chloro-N-(3,3,3-trifluoropropyl)ethanesulfonamide
CID 107651931
2-chloro-N-(5,5,5-trifluoropentyl)ethanesulfonamide
CID 107652258
3-chloro-N-(5,5,5-trifluoropentyl)propane-1-sulfonamide
CID 115521754
10:2 Fluorotelomer sulfonamido propyl amine
CID 163324344
8:2 Fluorotelomer sulfonamido propyl amine
CID 163324417

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-tridecafluorooctane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide (CID 53469802) is N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-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)NCCCl.
What is the InChIKey of N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
The InChIKey is GBVBXELFKIGYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF13NO2S/c11-2-3-25-28(26,27)4-1-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h25H,1-4H2.
What are the key properties of N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
N-(2-chloroethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide has a molecular weight of 489.68 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 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-tridecafluorooctane-1-sulfonamide is sourced from PubChem (CID 53469802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).