CID 157444772

C60H59BClF4NaO12S4+ — CID 157444772

IUPAC—
SMILESC1=CCCC([S+](c2ccccc2)c2ccccc2)=C1.Cl.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.[B].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H17S.C18H15S.2C12H14F2O6S.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*13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11;;;/h1-8,10-14H,9,15H2;1-15H;2*6-8,17H,1-5H2;;1H;/q2*+1;;;;;+1/p-2
InChIKeyPFKSTMRODMBTJZ-UHFFFAOYSA-L
MW1245.63 g/mol
LogP9.07
Rot. Bonds16

About CID 157444772

CID 157444772 (PubChem CID 157444772) has the molecular formula C60H59BClF4NaO12S4+ and a molecular weight of 1245.63 g/mol.

Molecular Properties

Compound NameCID 157444772
PubChem CID157444772
Molecular FormulaC60H59BClF4NaO12S4+
Molecular Weight1245.63 g/mol
Exact Mass1244.25
IUPAC Name—
SMILESC1=CCCC([S+](c2ccccc2)c2ccccc2)=C1.Cl.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.[B].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H17S.C18H15S.2C12H14F2O6S.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*13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11;;;/h1-8,10-14H,9,15H2;1-15H;2*6-8,17H,1-5H2;;1H;/q2*+1;;;;;+1/p-2
InChIKeyPFKSTMRODMBTJZ-UHFFFAOYSA-L
XLogP9.07
TPSA169.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.63
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157444772?
The IUPAC name of CID 157444772 (CID 157444772) is not available.
What is the SMILES notation for CID 157444772?
The canonical SMILES for CID 157444772 is C1=CCCC([S+](c2ccccc2)c2ccccc2)=C1.Cl.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)SOO[O-])(C3)C2.[B].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157444772?
The InChIKey is PFKSTMRODMBTJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H17S.C18H15S.2C12H14F2O6S.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*13-12(14,21-20-19-17)10(16)18-11-3-6-1-7(4-11)9(15)8(2-6)5-11;;;/h1-8,10-14H,9,15H2;1-15H;2*6-8,17H,1-5H2;;1H;/q2*+1;;;;;+1/p-2.
What are the key properties of CID 157444772?
CID 157444772 has a molecular weight of 1245.63 g/mol, XLogP of 9.07, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157444772 is sourced from PubChem (CID 157444772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).