2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C16H10F17NO5S2 — CID 10676062

IUPAC2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESNS(=O)(=O)c1ccc(CCOS(=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)F)cc1
InChIInChI=1S/C16H10F17NO5S2/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)41(37,38)39-6-5-7-1-3-8(4-2-7)40(34,35)36/h1-4H,5-6H2,(H2,34,35,36)
InChIKeyJAOOOLNFCYSKHW-UHFFFAOYSA-N
MW683.36 g/mol
LogP5.19
Rot. Bonds12

About 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 10676062) has the molecular formula C16H10F17NO5S2 and a molecular weight of 683.36 g/mol. Its IUPAC name is 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID10676062
Molecular FormulaC16H10F17NO5S2
Molecular Weight683.36 g/mol
Exact Mass682.97
IUPAC Name2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESNS(=O)(=O)c1ccc(CCOS(=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)F)cc1
InChIInChI=1S/C16H10F17NO5S2/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)41(37,38)39-6-5-7-1-3-8(4-2-7)40(34,35)36/h1-4H,5-6H2,(H2,34,35,36)
InChIKeyJAOOOLNFCYSKHW-UHFFFAOYSA-N
XLogP5.19
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.36
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 10676062) is 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is NS(=O)(=O)c1ccc(CCOS(=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)F)cc1.
What is the InChIKey of 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is JAOOOLNFCYSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F17NO5S2/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)41(37,38)39-6-5-7-1-3-8(4-2-7)40(34,35)36/h1-4H,5-6H2,(H2,34,35,36).
What are the key properties of 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 683.36 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 10676062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).