CID 139733382

C15H13BF8OS — CID 139733382

IUPAC—
SMILESC[S+](C)(=O)Cc1ccccc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F
InChIInChI=1S/C9H13OS.C6BF8/c1-11(2,10)8-9-6-4-3-5-7-9;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-7H,8H2,1-2H3;/q+1;-1
InChIKeyNJLHDTNBAHWKQQ-UHFFFAOYSA-N
MW404.13 g/mol
LogP4.38
Rot. Bonds3

About CID 139733382

CID 139733382 (PubChem CID 139733382) has the molecular formula C15H13BF8OS and a molecular weight of 404.13 g/mol.

Molecular Properties

Compound NameCID 139733382
PubChem CID139733382
Molecular FormulaC15H13BF8OS
Molecular Weight404.13 g/mol
Exact Mass404.07
IUPAC Name—
SMILESC[S+](C)(=O)Cc1ccccc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F
InChIInChI=1S/C9H13OS.C6BF8/c1-11(2,10)8-9-6-4-3-5-7-9;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-7H,8H2,1-2H3;/q+1;-1
InChIKeyNJLHDTNBAHWKQQ-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.13
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 139733161
CID 139733161
CID 139732948
CID 139732948
CID 139733304
CID 139733304
CID 139733227
CID 139733227
CID 139733276
CID 139733276
CID 18982406
CID 18982406
CID 139733045
CID 139733045
CID 139732955
CID 139732955
CID 139733633
CID 139733633
CID 139733468
CID 139733468
(benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139129604
[benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139106140

Frequently Asked Questions

What is the IUPAC name of CID 139733382?
The IUPAC name of CID 139733382 (CID 139733382) is not available.
What is the SMILES notation for CID 139733382?
The canonical SMILES for CID 139733382 is C[S+](C)(=O)Cc1ccccc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.
What is the InChIKey of CID 139733382?
The InChIKey is NJLHDTNBAHWKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13OS.C6BF8/c1-11(2,10)8-9-6-4-3-5-7-9;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-7H,8H2,1-2H3;/q+1;-1.
What are the key properties of CID 139733382?
CID 139733382 has a molecular weight of 404.13 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733382 is sourced from PubChem (CID 139733382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).