CID 174079817

C21H15B3O7S — CID 174079817

IUPAC—
SMILES[B]Cc1cc([B])cc([B])c1OC(=O)c1cccc2cccc(C(=O)OCCS(=O)(=O)O)c12
InChIInChI=1S/C21H15B3O7S/c22-11-13-9-14(23)10-17(24)19(13)31-21(26)16-6-2-4-12-3-1-5-15(18(12)16)20(25)30-7-8-32(27,28)29/h1-6,9-10H,7-8,11H2,(H,27,28,29)
InChIKeyZLGNQHPAXNYXEW-UHFFFAOYSA-N
MW443.85 g/mol
LogP0.36
Rot. Bonds7

About CID 174079817

CID 174079817 (PubChem CID 174079817) has the molecular formula C21H15B3O7S and a molecular weight of 443.85 g/mol.

Molecular Properties

Compound NameCID 174079817
PubChem CID174079817
Molecular FormulaC21H15B3O7S
Molecular Weight443.85 g/mol
Exact Mass444.08
IUPAC Name—
SMILES[B]Cc1cc([B])cc([B])c1OC(=O)c1cccc2cccc(C(=O)OCCS(=O)(=O)O)c12
InChIInChI=1S/C21H15B3O7S/c22-11-13-9-14(23)10-17(24)19(13)31-21(26)16-6-2-4-12-3-1-5-15(18(12)16)20(25)30-7-8-32(27,28)29/h1-6,9-10H,7-8,11H2,(H,27,28,29)
InChIKeyZLGNQHPAXNYXEW-UHFFFAOYSA-N
XLogP0.36
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 50.36
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174079817?
The IUPAC name of CID 174079817 (CID 174079817) is not available.
What is the SMILES notation for CID 174079817?
The canonical SMILES for CID 174079817 is [B]Cc1cc([B])cc([B])c1OC(=O)c1cccc2cccc(C(=O)OCCS(=O)(=O)O)c12.
What is the InChIKey of CID 174079817?
The InChIKey is ZLGNQHPAXNYXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15B3O7S/c22-11-13-9-14(23)10-17(24)19(13)31-21(26)16-6-2-4-12-3-1-5-15(18(12)16)20(25)30-7-8-32(27,28)29/h1-6,9-10H,7-8,11H2,(H,27,28,29).
What are the key properties of CID 174079817?
CID 174079817 has a molecular weight of 443.85 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174079817 is sourced from PubChem (CID 174079817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).