CID 177010517

C10H13BFNO4S — CID 177010517

IUPAC—
SMILESCC.[B]c1cc2c(cc1OS(=O)(=O)F)NCCO2
InChIInChI=1S/C8H7BFNO4S.C2H6/c9-5-3-8-6(11-1-2-14-8)4-7(5)15-16(10,12)13;1-2/h3-4,11H,1-2H2;1-2H3
InChIKeyIIMCSHDTOYFSSP-UHFFFAOYSA-N
MW273.09 g/mol
LogP0.90
Rot. Bonds2

About CID 177010517

CID 177010517 (PubChem CID 177010517) has the molecular formula C10H13BFNO4S and a molecular weight of 273.09 g/mol.

Molecular Properties

Compound NameCID 177010517
PubChem CID177010517
Molecular FormulaC10H13BFNO4S
Molecular Weight273.09 g/mol
Exact Mass273.06
IUPAC Name—
SMILESCC.[B]c1cc2c(cc1OS(=O)(=O)F)NCCO2
InChIInChI=1S/C8H7BFNO4S.C2H6/c9-5-3-8-6(11-1-2-14-8)4-7(5)15-16(10,12)13;1-2/h3-4,11H,1-2H2;1-2H3
InChIKeyIIMCSHDTOYFSSP-UHFFFAOYSA-N
XLogP0.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 177010517?
The IUPAC name of CID 177010517 (CID 177010517) is not available.
What is the SMILES notation for CID 177010517?
The canonical SMILES for CID 177010517 is CC.[B]c1cc2c(cc1OS(=O)(=O)F)NCCO2.
What is the InChIKey of CID 177010517?
The InChIKey is IIMCSHDTOYFSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BFNO4S.C2H6/c9-5-3-8-6(11-1-2-14-8)4-7(5)15-16(10,12)13;1-2/h3-4,11H,1-2H2;1-2H3.
What are the key properties of CID 177010517?
CID 177010517 has a molecular weight of 273.09 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177010517 is sourced from PubChem (CID 177010517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).