CID 174151434

C19H23B3O7S — CID 174151434

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CCCCC2C(=O)COCS(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C19H23B3O7S/c20-7-12-5-13(8-21)18(14(6-12)9-22)29-19(24)16-4-2-1-3-15(16)17(23)10-28-11-30(25,26)27/h5-6,15-16H,1-4,7-11H2,(H,25,26,27)
InChIKeyACBSEZLMFZHXRB-UHFFFAOYSA-N
MW427.89 g/mol
LogP0.83
Rot. Bonds10

About CID 174151434

CID 174151434 (PubChem CID 174151434) has the molecular formula C19H23B3O7S and a molecular weight of 427.89 g/mol.

Molecular Properties

Compound NameCID 174151434
PubChem CID174151434
Molecular FormulaC19H23B3O7S
Molecular Weight427.89 g/mol
Exact Mass428.14
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CCCCC2C(=O)COCS(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C19H23B3O7S/c20-7-12-5-13(8-21)18(14(6-12)9-22)29-19(24)16-4-2-1-3-15(16)17(23)10-28-11-30(25,26)27/h5-6,15-16H,1-4,7-11H2,(H,25,26,27)
InChIKeyACBSEZLMFZHXRB-UHFFFAOYSA-N
XLogP0.83
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 50.83
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 174151434?
The IUPAC name of CID 174151434 (CID 174151434) is not available.
What is the SMILES notation for CID 174151434?
The canonical SMILES for CID 174151434 is [B]Cc1cc(C[B])c(OC(=O)C2CCCCC2C(=O)COCS(=O)(=O)O)c(C[B])c1.
What is the InChIKey of CID 174151434?
The InChIKey is ACBSEZLMFZHXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23B3O7S/c20-7-12-5-13(8-21)18(14(6-12)9-22)29-19(24)16-4-2-1-3-15(16)17(23)10-28-11-30(25,26)27/h5-6,15-16H,1-4,7-11H2,(H,25,26,27).
What are the key properties of CID 174151434?
CID 174151434 has a molecular weight of 427.89 g/mol, XLogP of 0.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174151434 is sourced from PubChem (CID 174151434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).