3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide

C18H9F30NO4S2 — CID 176514727

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=O)(=O)CCC(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/C18H9F30NO4S2/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-54(50,51)49-55(52,53)4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45/h49H,1-4H2
InChIKeyDMDCQRUFPWJNIN-UHFFFAOYSA-N
MW937.35 g/mol
LogP8.76
Rot. Bonds18

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide (PubChem CID 176514727) has the molecular formula C18H9F30NO4S2 and a molecular weight of 937.35 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide
PubChem CID176514727
Molecular FormulaC18H9F30NO4S2
Molecular Weight937.35 g/mol
Exact Mass936.95
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=O)(=O)CCC(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/C18H9F30NO4S2/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-54(50,51)49-55(52,53)4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45/h49H,1-4H2
InChIKeyDMDCQRUFPWJNIN-UHFFFAOYSA-N
XLogP8.76
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.35
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide (CID 176514727) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-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)NS(=O)(=O)CCC(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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide?
The InChIKey is DMDCQRUFPWJNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F30NO4S2/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-54(50,51)49-55(52,53)4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45/h49H,1-4H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide has a molecular weight of 937.35 g/mol, XLogP of 8.76, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)decane-1-sulfonamide is sourced from PubChem (CID 176514727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).