2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H10F9NO5S2 — CID 10648512

IUPAC2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESNS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H10F9NO5S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(25,26)27-6-5-7-1-3-8(4-2-7)28(22,23)24/h1-4H,5-6H2,(H2,22,23,24)
InChIKeyFSOKMKXZLMINMN-UHFFFAOYSA-N
MW483.33 g/mol
LogP2.65
Rot. Bonds8

About 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10648512) has the molecular formula C12H10F9NO5S2 and a molecular weight of 483.33 g/mol. Its IUPAC name is 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10648512
Molecular FormulaC12H10F9NO5S2
Molecular Weight483.33 g/mol
Exact Mass482.99
IUPAC Name2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESNS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H10F9NO5S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(25,26)27-6-5-7-1-3-8(4-2-7)28(22,23)24/h1-4H,5-6H2,(H2,22,23,24)
InChIKeyFSOKMKXZLMINMN-UHFFFAOYSA-N
XLogP2.65
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 52.65
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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10648512) is 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is FSOKMKXZLMINMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NO5S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(25,26)27-6-5-7-1-3-8(4-2-7)28(22,23)24/h1-4H,5-6H2,(H2,22,23,24).
What are the key properties of 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 483.33 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenyl)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10648512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).