CID 90244066

C5H8BFO3S — CID 90244066

IUPAC—
SMILES[B][C@@H]1S[C@](F)(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C5H8BFO3S/c6-4-2(9)3(10)5(7,1-8)11-4/h2-4,8-10H,1H2/t2-,3+,4-,5-/m1/s1
InChIKeyHGJBZRLRXOIIOD-KKQCNMDGSA-N
MW177.99 g/mol
LogP-1.39
Rot. Bonds1

About CID 90244066

CID 90244066 (PubChem CID 90244066) has the molecular formula C5H8BFO3S and a molecular weight of 177.99 g/mol.

Molecular Properties

Compound NameCID 90244066
PubChem CID90244066
Molecular FormulaC5H8BFO3S
Molecular Weight177.99 g/mol
Exact Mass178.03
IUPAC Name—
SMILES[B][C@@H]1S[C@](F)(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C5H8BFO3S/c6-4-2(9)3(10)5(7,1-8)11-4/h2-4,8-10H,1H2/t2-,3+,4-,5-/m1/s1
InChIKeyHGJBZRLRXOIIOD-KKQCNMDGSA-N
XLogP-1.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.99
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90244066?
The IUPAC name of CID 90244066 (CID 90244066) is not available.
What is the SMILES notation for CID 90244066?
The canonical SMILES for CID 90244066 is [B][C@@H]1S[C@](F)(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 90244066?
The InChIKey is HGJBZRLRXOIIOD-KKQCNMDGSA-N. The full InChI is InChI=1S/C5H8BFO3S/c6-4-2(9)3(10)5(7,1-8)11-4/h2-4,8-10H,1H2/t2-,3+,4-,5-/m1/s1.
What are the key properties of CID 90244066?
CID 90244066 has a molecular weight of 177.99 g/mol, XLogP of -1.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90244066 is sourced from PubChem (CID 90244066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).