S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate

C17H13ClF12O2S — CID 133064124

IUPACS-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate
SMILESO=C(SCC(Cl)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1
InChIInChI=1S/C17H13ClF12O2S/c18-10(7-33-11(31)9-4-2-1-3-5-9)6-32-8-13(21,22)15(25,26)17(29,30)16(27,28)14(23,24)12(19)20/h1-5,10,12H,6-8H2
InChIKeyGKAPXGYDGTXSLC-UHFFFAOYSA-N
MW544.79 g/mol
LogP6.63
Rot. Bonds12

About S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate

S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate (PubChem CID 133064124) has the molecular formula C17H13ClF12O2S and a molecular weight of 544.79 g/mol. Its IUPAC name is S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate
PubChem CID133064124
Molecular FormulaC17H13ClF12O2S
Molecular Weight544.79 g/mol
Exact Mass544.01
IUPAC NameS-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate
SMILESO=C(SCC(Cl)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1
InChIInChI=1S/C17H13ClF12O2S/c18-10(7-33-11(31)9-4-2-1-3-5-9)6-32-8-13(21,22)15(25,26)17(29,30)16(27,28)14(23,24)12(19)20/h1-5,10,12H,6-8H2
InChIKeyGKAPXGYDGTXSLC-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.79
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate?
The IUPAC name of S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate (CID 133064124) is S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate.
What is the SMILES notation for S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate?
The canonical SMILES for S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate is O=C(SCC(Cl)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1.
What is the InChIKey of S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate?
The InChIKey is GKAPXGYDGTXSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF12O2S/c18-10(7-33-11(31)9-4-2-1-3-5-9)6-32-8-13(21,22)15(25,26)17(29,30)16(27,28)14(23,24)12(19)20/h1-5,10,12H,6-8H2.
What are the key properties of S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate?
S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate has a molecular weight of 544.79 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate is sourced from PubChem (CID 133064124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).