CID 174643724

C7H10BO4S- — CID 174643724

IUPAC—
SMILESO.O.[B]c1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C7H7BO2S.2H2O/c8-7-3-1-6(2-4-7)5-11(9)10;;/h1-4H,5H2,(H,9,10);2*1H2/p-1
InChIKeyDIGMRSPTVOLRLE-UHFFFAOYSA-M
MW201.03 g/mol
LogP-1.79
Rot. Bonds2

About CID 174643724

CID 174643724 (PubChem CID 174643724) has the molecular formula C7H10BO4S- and a molecular weight of 201.03 g/mol.

Molecular Properties

Compound NameCID 174643724
PubChem CID174643724
Molecular FormulaC7H10BO4S-
Molecular Weight201.03 g/mol
Exact Mass201.04
IUPAC Name—
SMILESO.O.[B]c1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C7H7BO2S.2H2O/c8-7-3-1-6(2-4-7)5-11(9)10;;/h1-4H,5H2,(H,9,10);2*1H2/p-1
InChIKeyDIGMRSPTVOLRLE-UHFFFAOYSA-M
XLogP-1.79
TPSA103.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.03
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174643724 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 174643724?
The IUPAC name of CID 174643724 (CID 174643724) is not available.
What is the SMILES notation for CID 174643724?
The canonical SMILES for CID 174643724 is O.O.[B]c1ccc(CS(=O)[O-])cc1.
What is the InChIKey of CID 174643724?
The InChIKey is DIGMRSPTVOLRLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7BO2S.2H2O/c8-7-3-1-6(2-4-7)5-11(9)10;;/h1-4H,5H2,(H,9,10);2*1H2/p-1.
What are the key properties of CID 174643724?
CID 174643724 has a molecular weight of 201.03 g/mol, XLogP of -1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174643724 is sourced from PubChem (CID 174643724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).