CID 90390717

C7H8BNO2S — CID 90390717

IUPAC—
SMILES[B]c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C7H8BNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
InChIKeyWZEALCIPCRALFJ-UHFFFAOYSA-N
MW181.03 g/mol
LogP-0.15
Rot. Bonds2

About CID 90390717

CID 90390717 (PubChem CID 90390717) has the molecular formula C7H8BNO2S and a molecular weight of 181.03 g/mol.

Molecular Properties

Compound NameCID 90390717
PubChem CID90390717
Molecular FormulaC7H8BNO2S
Molecular Weight181.03 g/mol
Exact Mass181.04
IUPAC Name—
SMILES[B]c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C7H8BNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
InChIKeyWZEALCIPCRALFJ-UHFFFAOYSA-N
XLogP-0.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67149033
N-[4-(2-acetylhydrazinyl)phenyl]methanesulfonamide
CID 23454955
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CID 20654643
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
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CID 23176875
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Frequently Asked Questions

What is the IUPAC name of CID 90390717?
The IUPAC name of CID 90390717 (CID 90390717) is not available.
What is the SMILES notation for CID 90390717?
The canonical SMILES for CID 90390717 is [B]c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of CID 90390717?
The InChIKey is WZEALCIPCRALFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3.
What are the key properties of CID 90390717?
CID 90390717 has a molecular weight of 181.03 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90390717 is sourced from PubChem (CID 90390717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).