CID 139733304

C27H21BF8O2S — CID 139733304

IUPAC—
SMILESCCOc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F
InChIInChI=1S/C21H21O2S.C6BF8/c1-2-23-19-15-13-18(14-16-19)17-24(22,20-9-5-3-6-10-20)21-11-7-4-8-12-21;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-16H,2,17H2,1H3;/q+1;-1
InChIKeyGRJOACFDBXNNJD-UHFFFAOYSA-N
MW572.33 g/mol
LogP7.64
Rot. Bonds7

About CID 139733304

CID 139733304 (PubChem CID 139733304) has the molecular formula C27H21BF8O2S and a molecular weight of 572.33 g/mol.

Molecular Properties

Compound NameCID 139733304
PubChem CID139733304
Molecular FormulaC27H21BF8O2S
Molecular Weight572.33 g/mol
Exact Mass572.12
IUPAC Name—
SMILESCCOc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F
InChIInChI=1S/C21H21O2S.C6BF8/c1-2-23-19-15-13-18(14-16-19)17-24(22,20-9-5-3-6-10-20)21-11-7-4-8-12-21;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-16H,2,17H2,1H3;/q+1;-1
InChIKeyGRJOACFDBXNNJD-UHFFFAOYSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.33
LogP ≤ 57.64
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 139732812
CID 139732812
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Frequently Asked Questions

What is the IUPAC name of CID 139733304?
The IUPAC name of CID 139733304 (CID 139733304) is not available.
What is the SMILES notation for CID 139733304?
The canonical SMILES for CID 139733304 is CCOc1ccc(C[S+](=O)(c2ccccc2)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.
What is the InChIKey of CID 139733304?
The InChIKey is GRJOACFDBXNNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O2S.C6BF8/c1-2-23-19-15-13-18(14-16-19)17-24(22,20-9-5-3-6-10-20)21-11-7-4-8-12-21;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-16H,2,17H2,1H3;/q+1;-1.
What are the key properties of CID 139733304?
CID 139733304 has a molecular weight of 572.33 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733304 is sourced from PubChem (CID 139733304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).