CID 158218731

C58H52BClF4NaO10S4 — CID 158218731

IUPAC—
SMILESO=C(OCCCc1ccccc1)C(F)(F)SOO[O-].O=C(OCCCc1ccccc1)C(F)(F)SOO[O-].[B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C11H12F2O5S.B.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*12-11(13,19-18-17-15)10(14)16-8-4-7-9-5-2-1-3-6-9;;;/h2*1-15H;2*1-3,5-6,15H,4,7-8H2;;1H;/q2*+1;;;;;+1/p-3
InChIKeyFOWVXKKZYJMCHB-UHFFFAOYSA-K
MW1182.56 g/mol
LogP6.45
Rot. Bonds22

About CID 158218731

CID 158218731 (PubChem CID 158218731) has the molecular formula C58H52BClF4NaO10S4 and a molecular weight of 1182.56 g/mol.

Molecular Properties

Compound NameCID 158218731
PubChem CID158218731
Molecular FormulaC58H52BClF4NaO10S4
Molecular Weight1182.56 g/mol
Exact Mass1181.21
IUPAC Name—
SMILESO=C(OCCCc1ccccc1)C(F)(F)SOO[O-].O=C(OCCCc1ccccc1)C(F)(F)SOO[O-].[B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C11H12F2O5S.B.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*12-11(13,19-18-17-15)10(14)16-8-4-7-9-5-2-1-3-6-9;;;/h2*1-15H;2*1-3,5-6,15H,4,7-8H2;;1H;/q2*+1;;;;;+1/p-3
InChIKeyFOWVXKKZYJMCHB-UHFFFAOYSA-K
XLogP6.45
TPSA135.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158218731?
The IUPAC name of CID 158218731 (CID 158218731) is not available.
What is the SMILES notation for CID 158218731?
The canonical SMILES for CID 158218731 is O=C(OCCCc1ccccc1)C(F)(F)SOO[O-].O=C(OCCCc1ccccc1)C(F)(F)SOO[O-].[B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158218731?
The InChIKey is FOWVXKKZYJMCHB-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H15S.2C11H12F2O5S.B.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*12-11(13,19-18-17-15)10(14)16-8-4-7-9-5-2-1-3-6-9;;;/h2*1-15H;2*1-3,5-6,15H,4,7-8H2;;1H;/q2*+1;;;;;+1/p-3.
What are the key properties of CID 158218731?
CID 158218731 has a molecular weight of 1182.56 g/mol, XLogP of 6.45, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158218731 is sourced from PubChem (CID 158218731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).