CID 23176875

C7H11BNO4S — CID 23176875

IUPAC—
SMILESCS(=O)(=O)Nc1ccccc1.O[B]O
InChIInChI=1S/C7H9NO2S.BH2O2/c1-11(9,10)8-7-5-3-2-4-6-7;2-1-3/h2-6,8H,1H3;2-3H
InChIKeyVIPSEXFBOSETSR-UHFFFAOYSA-N
MW216.05 g/mol
LogP-0.44
Rot. Bonds2

About CID 23176875

CID 23176875 (PubChem CID 23176875) has the molecular formula C7H11BNO4S and a molecular weight of 216.05 g/mol.

Molecular Properties

Compound NameCID 23176875
PubChem CID23176875
Molecular FormulaC7H11BNO4S
Molecular Weight216.05 g/mol
Exact Mass216.05
IUPAC Name—
SMILESCS(=O)(=O)Nc1ccccc1.O[B]O
InChIInChI=1S/C7H9NO2S.BH2O2/c1-11(9,10)8-7-5-3-2-4-6-7;2-1-3/h2-6,8H,1H3;2-3H
InChIKeyVIPSEXFBOSETSR-UHFFFAOYSA-N
XLogP-0.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57244146
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CID 91119809
1,1,1-tribromo-N-phenylmethanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of CID 23176875?
The IUPAC name of CID 23176875 (CID 23176875) is not available.
What is the SMILES notation for CID 23176875?
The canonical SMILES for CID 23176875 is CS(=O)(=O)Nc1ccccc1.O[B]O.
What is the InChIKey of CID 23176875?
The InChIKey is VIPSEXFBOSETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.BH2O2/c1-11(9,10)8-7-5-3-2-4-6-7;2-1-3/h2-6,8H,1H3;2-3H.
What are the key properties of CID 23176875?
CID 23176875 has a molecular weight of 216.05 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23176875 is sourced from PubChem (CID 23176875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).