CID 157086880

C19H23B3O7S — CID 157086880

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)O)CC2)c1
InChIInChI=1S/C19H23B3O7S/c20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27/h7-8,13,15H,1-6,9-11H2,(H,25,26,27)
InChIKeyRBWWNNMLNAYBMA-UHFFFAOYSA-N
MW427.89 g/mol
LogP0.84
Rot. Bonds9

About CID 157086880

CID 157086880 (PubChem CID 157086880) has the molecular formula C19H23B3O7S and a molecular weight of 427.89 g/mol.

Molecular Properties

Compound NameCID 157086880
PubChem CID157086880
Molecular FormulaC19H23B3O7S
Molecular Weight427.89 g/mol
Exact Mass428.14
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)O)CC2)c1
InChIInChI=1S/C19H23B3O7S/c20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27/h7-8,13,15H,1-6,9-11H2,(H,25,26,27)
InChIKeyRBWWNNMLNAYBMA-UHFFFAOYSA-N
XLogP0.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 157086880?
The IUPAC name of CID 157086880 (CID 157086880) is not available.
What is the SMILES notation for CID 157086880?
The canonical SMILES for CID 157086880 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)O)CC2)c1.
What is the InChIKey of CID 157086880?
The InChIKey is RBWWNNMLNAYBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23B3O7S/c20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27/h7-8,13,15H,1-6,9-11H2,(H,25,26,27).
What are the key properties of CID 157086880?
CID 157086880 has a molecular weight of 427.89 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157086880 is sourced from PubChem (CID 157086880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).