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

C15H8F17NO5S2 — CID 10652046

IUPAC(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESNS(=O)(=O)c1ccc(COS(=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/C15H8F17NO5S2/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)40(36,37)38-5-6-1-3-7(4-2-6)39(33,34)35/h1-4H,5H2,(H2,33,34,35)
InChIKeySXRDAZRGQNDIGS-UHFFFAOYSA-N
MW669.33 g/mol
LogP5.15
Rot. Bonds11

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

(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 10652046) has the molecular formula C15H8F17NO5S2 and a molecular weight of 669.33 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID10652046
Molecular FormulaC15H8F17NO5S2
Molecular Weight669.33 g/mol
Exact Mass668.96
IUPAC Name(4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESNS(=O)(=O)c1ccc(COS(=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/C15H8F17NO5S2/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)40(36,37)38-5-6-1-3-7(4-2-6)39(33,34)35/h1-4H,5H2,(H2,33,34,35)
InChIKeySXRDAZRGQNDIGS-UHFFFAOYSA-N
XLogP5.15
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.33
LogP ≤ 55.15
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 (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 10652046) is (4-sulfamoylphenyl)methyl 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 (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for (4-sulfamoylphenyl)methyl 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(COS(=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 (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is SXRDAZRGQNDIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F17NO5S2/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)40(36,37)38-5-6-1-3-7(4-2-6)39(33,34)35/h1-4H,5H2,(H2,33,34,35).
What are the key properties of (4-sulfamoylphenyl)methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
(4-sulfamoylphenyl)methyl 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 669.33 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl)methyl 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 10652046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).