CID 139733161

C26H19BF8O2S — CID 139733161

IUPAC—
SMILESC[S+](=O)(Cc1ccc(Oc2ccccc2)cc1)c1ccccc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F
InChIInChI=1S/C20H19O2S.C6BF8/c1-23(21,20-10-6-3-7-11-20)16-17-12-14-19(15-13-17)22-18-8-4-2-5-9-18;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h2-15H,16H2,1H3;/q+1;-1
InChIKeyUNXFSFWOOCYNTA-UHFFFAOYSA-N
MW558.30 g/mol
LogP7.60
Rot. Bonds6

About CID 139733161

CID 139733161 (PubChem CID 139733161) has the molecular formula C26H19BF8O2S and a molecular weight of 558.30 g/mol.

Molecular Properties

Compound NameCID 139733161
PubChem CID139733161
Molecular FormulaC26H19BF8O2S
Molecular Weight558.30 g/mol
Exact Mass558.11
IUPAC Name—
SMILESC[S+](=O)(Cc1ccc(Oc2ccccc2)cc1)c1ccccc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F
InChIInChI=1S/C20H19O2S.C6BF8/c1-23(21,20-10-6-3-7-11-20)16-17-12-14-19(15-13-17)22-18-8-4-2-5-9-18;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h2-15H,16H2,1H3;/q+1;-1
InChIKeyUNXFSFWOOCYNTA-UHFFFAOYSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.30
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 139733304
CID 139733382
CID 139733382
CID 139733045
CID 139733045
CID 139733053
CID 139733053
CID 139733169
CID 139733169
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CID 139732901
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Frequently Asked Questions

What is the IUPAC name of CID 139733161?
The IUPAC name of CID 139733161 (CID 139733161) is not available.
What is the SMILES notation for CID 139733161?
The canonical SMILES for CID 139733161 is C[S+](=O)(Cc1ccc(Oc2ccccc2)cc1)c1ccccc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.
What is the InChIKey of CID 139733161?
The InChIKey is UNXFSFWOOCYNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19O2S.C6BF8/c1-23(21,20-10-6-3-7-11-20)16-17-12-14-19(15-13-17)22-18-8-4-2-5-9-18;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h2-15H,16H2,1H3;/q+1;-1.
What are the key properties of CID 139733161?
CID 139733161 has a molecular weight of 558.30 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733161 is sourced from PubChem (CID 139733161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).