CID 158702407

C63H68B2ClF4NaO12S4 — CID 158702407

IUPAC—
SMILESC.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].[B][B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C13H18F2O6S.CH4.B2.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*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;;1-2;;/h2*1-15H;2*8-9,17-18H,1-7H2;1H4;;1H;/q2*+1;;;;;;+1/p-3
InChIKeyKOCQZZSQVNTITR-UHFFFAOYSA-K
MW1301.55 g/mol
LogP6.10
Rot. Bonds18

About CID 158702407

CID 158702407 (PubChem CID 158702407) has the molecular formula C63H68B2ClF4NaO12S4 and a molecular weight of 1301.55 g/mol.

Molecular Properties

Compound NameCID 158702407
PubChem CID158702407
Molecular FormulaC63H68B2ClF4NaO12S4
Molecular Weight1301.55 g/mol
Exact Mass1300.33
IUPAC Name—
SMILESC.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].[B][B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C13H18F2O6S.CH4.B2.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*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;;1-2;;/h2*1-15H;2*8-9,17-18H,1-7H2;1H4;;1H;/q2*+1;;;;;;+1/p-3
InChIKeyKOCQZZSQVNTITR-UHFFFAOYSA-K
XLogP6.10
TPSA176.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.55
LogP ≤ 56.10
H-Bond Donors ≤ 52
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 158702407?
The IUPAC name of CID 158702407 (CID 158702407) is not available.
What is the SMILES notation for CID 158702407?
The canonical SMILES for CID 158702407 is C.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].[B][B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158702407?
The InChIKey is KOCQZZSQVNTITR-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H15S.2C13H18F2O6S.CH4.B2.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*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;;1-2;;/h2*1-15H;2*8-9,17-18H,1-7H2;1H4;;1H;/q2*+1;;;;;;+1/p-3.
What are the key properties of CID 158702407?
CID 158702407 has a molecular weight of 1301.55 g/mol, XLogP of 6.10, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158702407 is sourced from PubChem (CID 158702407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).