CID 174074220

C15H17BO5S — CID 174074220

IUPAC—
SMILES[B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)CS(=O)(=O)[C@@H]1C2C
InChIInChI=1S/C15H17BO5S/c1-10-13-14(16)21-15(10,9-22(13,18)19)7-12(17)20-8-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3/t10?,13-,14-,15-/m1/s1
InChIKeyDGVKOIJZXOGGPO-YWOPDVJVSA-N
MW320.17 g/mol
LogP0.82
Rot. Bonds4

About CID 174074220

CID 174074220 (PubChem CID 174074220) has the molecular formula C15H17BO5S and a molecular weight of 320.17 g/mol.

Molecular Properties

Compound NameCID 174074220
PubChem CID174074220
Molecular FormulaC15H17BO5S
Molecular Weight320.17 g/mol
Exact Mass320.09
IUPAC Name—
SMILES[B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)CS(=O)(=O)[C@@H]1C2C
InChIInChI=1S/C15H17BO5S/c1-10-13-14(16)21-15(10,9-22(13,18)19)7-12(17)20-8-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3/t10?,13-,14-,15-/m1/s1
InChIKeyDGVKOIJZXOGGPO-YWOPDVJVSA-N
XLogP0.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174074220?
The IUPAC name of CID 174074220 (CID 174074220) is not available.
What is the SMILES notation for CID 174074220?
The canonical SMILES for CID 174074220 is [B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)CS(=O)(=O)[C@@H]1C2C.
What is the InChIKey of CID 174074220?
The InChIKey is DGVKOIJZXOGGPO-YWOPDVJVSA-N. The full InChI is InChI=1S/C15H17BO5S/c1-10-13-14(16)21-15(10,9-22(13,18)19)7-12(17)20-8-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3/t10?,13-,14-,15-/m1/s1.
What are the key properties of CID 174074220?
CID 174074220 has a molecular weight of 320.17 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074220 is sourced from PubChem (CID 174074220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).