CID 139733468

C40H17BF20O3S — CID 139733468

IUPAC—
SMILESCC(=O)Oc1ccc(C[S+](C)(=O)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C16H17O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-13(17)19-15-10-8-14(9-11-15)12-20(2,18)16-6-4-3-5-7-16/h;3-11H,12H2,1-2H3/q-1;+1
InChIKeyNGDIEVKYYLPZJB-UHFFFAOYSA-N
MW968.41 g/mol
LogP9.15
Rot. Bonds8

About CID 139733468

CID 139733468 (PubChem CID 139733468) has the molecular formula C40H17BF20O3S and a molecular weight of 968.41 g/mol.

Molecular Properties

Compound NameCID 139733468
PubChem CID139733468
Molecular FormulaC40H17BF20O3S
Molecular Weight968.41 g/mol
Exact Mass968.07
IUPAC Name—
SMILESCC(=O)Oc1ccc(C[S+](C)(=O)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C16H17O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-13(17)19-15-10-8-14(9-11-15)12-20(2,18)16-6-4-3-5-7-16/h;3-11H,12H2,1-2H3/q-1;+1
InChIKeyNGDIEVKYYLPZJB-UHFFFAOYSA-N
XLogP9.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.41
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

CID 139733161
CID 139733161
CID 139733044
CID 139733044
CID 139733169
CID 139733169
CID 139733045
CID 139733045
CID 139732948
CID 139732948
CID 139733304
CID 139733304
CID 139733053
CID 139733053
bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139728851
CID 139732875
CID 139732875
phenoxybenzene;phenyl acetate
CID 159251324
phenyl acetate;hydroiodide
CID 172788123
CID 139733382
CID 139733382

Frequently Asked Questions

What is the IUPAC name of CID 139733468?
The IUPAC name of CID 139733468 (CID 139733468) is not available.
What is the SMILES notation for CID 139733468?
The canonical SMILES for CID 139733468 is CC(=O)Oc1ccc(C[S+](C)(=O)c2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of CID 139733468?
The InChIKey is NGDIEVKYYLPZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C16H17O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-13(17)19-15-10-8-14(9-11-15)12-20(2,18)16-6-4-3-5-7-16/h;3-11H,12H2,1-2H3/q-1;+1.
What are the key properties of CID 139733468?
CID 139733468 has a molecular weight of 968.41 g/mol, XLogP of 9.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733468 is sourced from PubChem (CID 139733468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).