1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide

C15H12F21NO3S — CID 87977051

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide
SMILESCCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F21NO3S/c1-2-3-37(4-5-38)41(39,40)15(35,36)13(30,31)11(26,27)9(22,23)7(18,19)6(16,17)8(20,21)10(24,25)12(28,29)14(32,33)34/h38H,2-5H2,1H3
InChIKeyJJMVXUYNNYFPJL-UHFFFAOYSA-N
MW685.29 g/mol
LogP6.26
Rot. Bonds14

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide (PubChem CID 87977051) has the molecular formula C15H12F21NO3S and a molecular weight of 685.29 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide
PubChem CID87977051
Molecular FormulaC15H12F21NO3S
Molecular Weight685.29 g/mol
Exact Mass685.02
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide
SMILESCCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F21NO3S/c1-2-3-37(4-5-38)41(39,40)15(35,36)13(30,31)11(26,27)9(22,23)7(18,19)6(16,17)8(20,21)10(24,25)12(28,29)14(32,33)34/h38H,2-5H2,1H3
InChIKeyJJMVXUYNNYFPJL-UHFFFAOYSA-N
XLogP6.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.29
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide (CID 87977051) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide is CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide?
The InChIKey is JJMVXUYNNYFPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F21NO3S/c1-2-3-37(4-5-38)41(39,40)15(35,36)13(30,31)11(26,27)9(22,23)7(18,19)6(16,17)8(20,21)10(24,25)12(28,29)14(32,33)34/h38H,2-5H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide has a molecular weight of 685.29 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)-N-propyldecane-1-sulfonamide is sourced from PubChem (CID 87977051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).