CID 59029839

C8H17BO4S — CID 59029839

IUPAC—
SMILES[B]COC(C)(C)C(C)(C)OS(C)(=O)=O
InChIInChI=1S/C8H17BO4S/c1-7(2,12-6-9)8(3,4)13-14(5,10)11/h6H2,1-5H3
InChIKeyKWUQZKGHIPFQIQ-UHFFFAOYSA-N
MW220.10 g/mol
LogP0.66
Rot. Bonds5

About CID 59029839

CID 59029839 (PubChem CID 59029839) has the molecular formula C8H17BO4S and a molecular weight of 220.10 g/mol.

Molecular Properties

Compound NameCID 59029839
PubChem CID59029839
Molecular FormulaC8H17BO4S
Molecular Weight220.10 g/mol
Exact Mass220.09
IUPAC Name—
SMILES[B]COC(C)(C)C(C)(C)OS(C)(=O)=O
InChIInChI=1S/C8H17BO4S/c1-7(2,12-6-9)8(3,4)13-14(5,10)11/h6H2,1-5H3
InChIKeyKWUQZKGHIPFQIQ-UHFFFAOYSA-N
XLogP0.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59029839?
The IUPAC name of CID 59029839 (CID 59029839) is not available.
What is the SMILES notation for CID 59029839?
The canonical SMILES for CID 59029839 is [B]COC(C)(C)C(C)(C)OS(C)(=O)=O.
What is the InChIKey of CID 59029839?
The InChIKey is KWUQZKGHIPFQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO4S/c1-7(2,12-6-9)8(3,4)13-14(5,10)11/h6H2,1-5H3.
What are the key properties of CID 59029839?
CID 59029839 has a molecular weight of 220.10 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59029839 is sourced from PubChem (CID 59029839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).