S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate

C15H13F17O2S — CID 101407730

IUPACS-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](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
InChIInChI=1S/C15H13F17O2S/c1-7(2,3)35-6(34)4-5(33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h5,33H,4H2,1-3H3/t5-/m1/s1
InChIKeyMZXVJLOLYQJNKK-RXMQYKEDSA-N
MW580.30 g/mol
LogP6.81
Rot. Bonds9

About S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate

S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate (PubChem CID 101407730) has the molecular formula C15H13F17O2S and a molecular weight of 580.30 g/mol. Its IUPAC name is S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate
PubChem CID101407730
Molecular FormulaC15H13F17O2S
Molecular Weight580.30 g/mol
Exact Mass580.04
IUPAC NameS-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](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
InChIInChI=1S/C15H13F17O2S/c1-7(2,3)35-6(34)4-5(33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h5,33H,4H2,1-3H3/t5-/m1/s1
InChIKeyMZXVJLOLYQJNKK-RXMQYKEDSA-N
XLogP6.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.30
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoro-3-hydroxyoctanethioic acid S-tert-butyl ester
CID 10730630
S-butyl 2,2-difluoro-3-hydroxyoctanethioate
CID 88299753
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
S-tert-butyl 3-hydroxydodecanethioate
CID 19922591
S-tert-butyl (3S)-3,8-dihydroxyoctanethioate
CID 10955917
S-tert-butyl (3S)-3-hydroxyundecanethioate
CID 11043994

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate?
The IUPAC name of S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate (CID 101407730) is S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate.
What is the SMILES notation for S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate?
The canonical SMILES for S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate is CC(C)(C)SC(=O)C[C@@H](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.
What is the InChIKey of S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate?
The InChIKey is MZXVJLOLYQJNKK-RXMQYKEDSA-N. The full InChI is InChI=1S/C15H13F17O2S/c1-7(2,3)35-6(34)4-5(33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h5,33H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate?
S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate has a molecular weight of 580.30 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-hydroxyundecanethioate is sourced from PubChem (CID 101407730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).