CID 160528811

C10H25BO4S — CID 160528811

IUPAC—
SMILESC.C.[B]COC(C)(C)C(C)(C)OS(C)(=O)=O
InChIInChI=1S/C8H17BO4S.2CH4/c1-7(2,12-6-9)8(3,4)13-14(5,10)11;;/h6H2,1-5H3;2*1H4
InChIKeyMUHOVCSWYDBMGO-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.93
Rot. Bonds5

About CID 160528811

CID 160528811 (PubChem CID 160528811) has the molecular formula C10H25BO4S and a molecular weight of 252.18 g/mol.

Molecular Properties

Compound NameCID 160528811
PubChem CID160528811
Molecular FormulaC10H25BO4S
Molecular Weight252.18 g/mol
Exact Mass252.16
IUPAC Name—
SMILESC.C.[B]COC(C)(C)C(C)(C)OS(C)(=O)=O
InChIInChI=1S/C8H17BO4S.2CH4/c1-7(2,12-6-9)8(3,4)13-14(5,10)11;;/h6H2,1-5H3;2*1H4
InChIKeyMUHOVCSWYDBMGO-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.93
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 160528811?
The IUPAC name of CID 160528811 (CID 160528811) is not available.
What is the SMILES notation for CID 160528811?
The canonical SMILES for CID 160528811 is C.C.[B]COC(C)(C)C(C)(C)OS(C)(=O)=O.
What is the InChIKey of CID 160528811?
The InChIKey is MUHOVCSWYDBMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO4S.2CH4/c1-7(2,12-6-9)8(3,4)13-14(5,10)11;;/h6H2,1-5H3;2*1H4.
What are the key properties of CID 160528811?
CID 160528811 has a molecular weight of 252.18 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160528811 is sourced from PubChem (CID 160528811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).