CID 167585895

C21H25B3F2O7S — CID 167585895

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CC(C)(C)CC2C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1
InChIInChI=1S/C21H25B3F2O7S/c1-21(2)5-14(19(27)32-16(18(25)26)10-34(29,30)31)15(6-21)20(28)33-17-12(8-23)3-11(7-22)4-13(17)9-24/h3-4,14-16,18H,5-10H2,1-2H3,(H,29,30,31)
InChIKeyZUCAQCHIVZICRO-UHFFFAOYSA-N
MW491.92 g/mol
LogP1.71
Rot. Bonds10

About CID 167585895

CID 167585895 (PubChem CID 167585895) has the molecular formula C21H25B3F2O7S and a molecular weight of 491.92 g/mol.

Molecular Properties

Compound NameCID 167585895
PubChem CID167585895
Molecular FormulaC21H25B3F2O7S
Molecular Weight491.92 g/mol
Exact Mass492.16
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CC(C)(C)CC2C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1
InChIInChI=1S/C21H25B3F2O7S/c1-21(2)5-14(19(27)32-16(18(25)26)10-34(29,30)31)15(6-21)20(28)33-17-12(8-23)3-11(7-22)4-13(17)9-24/h3-4,14-16,18H,5-10H2,1-2H3,(H,29,30,31)
InChIKeyZUCAQCHIVZICRO-UHFFFAOYSA-N
XLogP1.71
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167585895?
The IUPAC name of CID 167585895 (CID 167585895) is not available.
What is the SMILES notation for CID 167585895?
The canonical SMILES for CID 167585895 is [B]Cc1cc(C[B])c(OC(=O)C2CC(C)(C)CC2C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1.
What is the InChIKey of CID 167585895?
The InChIKey is ZUCAQCHIVZICRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25B3F2O7S/c1-21(2)5-14(19(27)32-16(18(25)26)10-34(29,30)31)15(6-21)20(28)33-17-12(8-23)3-11(7-22)4-13(17)9-24/h3-4,14-16,18H,5-10H2,1-2H3,(H,29,30,31).
What are the key properties of CID 167585895?
CID 167585895 has a molecular weight of 491.92 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167585895 is sourced from PubChem (CID 167585895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).