S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate

C17H9F18NO4S2 — CID 100944008

IUPACS-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate
SMILESO=C(NS(=O)(=O)Oc1ccc(F)cc1)SCCC(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/C17H9F18NO4S2/c18-7-1-3-8(4-2-7)40-42(38,39)36-9(37)41-6-5-10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-4H,5-6H2,(H,36,37)
InChIKeyBRLYRITWULRDJS-UHFFFAOYSA-N
MW697.36 g/mol
LogP7.29
Rot. Bonds12

About S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate

S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate (PubChem CID 100944008) has the molecular formula C17H9F18NO4S2 and a molecular weight of 697.36 g/mol. Its IUPAC name is S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate.

Molecular Properties

Compound NameS-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate
PubChem CID100944008
Molecular FormulaC17H9F18NO4S2
Molecular Weight697.36 g/mol
Exact Mass696.97
IUPAC NameS-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate
SMILESO=C(NS(=O)(=O)Oc1ccc(F)cc1)SCCC(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/C17H9F18NO4S2/c18-7-1-3-8(4-2-7)40-42(38,39)36-9(37)41-6-5-10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-4H,5-6H2,(H,36,37)
InChIKeyBRLYRITWULRDJS-UHFFFAOYSA-N
XLogP7.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.36
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate?
The IUPAC name of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate (CID 100944008) is S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate.
What is the SMILES notation for S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate?
The canonical SMILES for S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate is O=C(NS(=O)(=O)Oc1ccc(F)cc1)SCCC(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 S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate?
The InChIKey is BRLYRITWULRDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F18NO4S2/c18-7-1-3-8(4-2-7)40-42(38,39)36-9(37)41-6-5-10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-4H,5-6H2,(H,36,37).
What are the key properties of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate?
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate has a molecular weight of 697.36 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) N-(4-fluorophenoxy)sulfonylcarbamothioate is sourced from PubChem (CID 100944008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).