CID 139732948

C31H21BF8O2S — CID 139732948

IUPAC—
SMILESFc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.O=[S+](Cc1ccc(Oc2ccccc2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21O2S.C6BF8/c26-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)20-21-16-18-23(19-17-21)27-22-10-4-1-5-11-22;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-19H,20H2;/q+1;-1
InChIKeyNVABMLGHQXUJOJ-UHFFFAOYSA-N
MW620.37 g/mol
LogP9.03
Rot. Bonds7

About CID 139732948

CID 139732948 (PubChem CID 139732948) has the molecular formula C31H21BF8O2S and a molecular weight of 620.37 g/mol.

Molecular Properties

Compound NameCID 139732948
PubChem CID139732948
Molecular FormulaC31H21BF8O2S
Molecular Weight620.37 g/mol
Exact Mass620.12
IUPAC Name—
SMILESFc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.O=[S+](Cc1ccc(Oc2ccccc2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21O2S.C6BF8/c26-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)20-21-16-18-23(19-17-21)27-22-10-4-1-5-11-22;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-19H,20H2;/q+1;-1
InChIKeyNVABMLGHQXUJOJ-UHFFFAOYSA-N
XLogP9.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.37
LogP ≤ 59.03
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 139733468
trifluoro-[(4-phenoxyphenyl)methyl]boranuide
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potassium trifluoro-[(4-phenoxyphenyl)methyl]boranuide
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CID 139733169
CID 139733169
CID 139733045
CID 139733045
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1-fluoro-4-(4-phenoxyphenyl)benzene
CID 163618291
CID 139732901
CID 139732901

Frequently Asked Questions

What is the IUPAC name of CID 139732948?
The IUPAC name of CID 139732948 (CID 139732948) is not available.
What is the SMILES notation for CID 139732948?
The canonical SMILES for CID 139732948 is Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.O=[S+](Cc1ccc(Oc2ccccc2)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 139732948?
The InChIKey is NVABMLGHQXUJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21O2S.C6BF8/c26-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)20-21-16-18-23(19-17-21)27-22-10-4-1-5-11-22;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-19H,20H2;/q+1;-1.
What are the key properties of CID 139732948?
CID 139732948 has a molecular weight of 620.37 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732948 is sourced from PubChem (CID 139732948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).