CID 163759567

C11H13BO4S — CID 163759567

IUPAC—
SMILES[B]Cc1c(CS(C)(=O)=O)ccc(C(=O)O)c1C
InChIInChI=1S/C11H13BO4S/c1-7-9(11(13)14)4-3-8(10(7)5-12)6-17(2,15)16/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyIKDZPBPMCAAKCA-UHFFFAOYSA-N
MW252.10 g/mol
LogP0.91
Rot. Bonds4

About CID 163759567

CID 163759567 (PubChem CID 163759567) has the molecular formula C11H13BO4S and a molecular weight of 252.10 g/mol.

Molecular Properties

Compound NameCID 163759567
PubChem CID163759567
Molecular FormulaC11H13BO4S
Molecular Weight252.10 g/mol
Exact Mass252.06
IUPAC Name—
SMILES[B]Cc1c(CS(C)(=O)=O)ccc(C(=O)O)c1C
InChIInChI=1S/C11H13BO4S/c1-7-9(11(13)14)4-3-8(10(7)5-12)6-17(2,15)16/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyIKDZPBPMCAAKCA-UHFFFAOYSA-N
XLogP0.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 163759567?
The IUPAC name of CID 163759567 (CID 163759567) is not available.
What is the SMILES notation for CID 163759567?
The canonical SMILES for CID 163759567 is [B]Cc1c(CS(C)(=O)=O)ccc(C(=O)O)c1C.
What is the InChIKey of CID 163759567?
The InChIKey is IKDZPBPMCAAKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO4S/c1-7-9(11(13)14)4-3-8(10(7)5-12)6-17(2,15)16/h3-4H,5-6H2,1-2H3,(H,13,14).
What are the key properties of CID 163759567?
CID 163759567 has a molecular weight of 252.10 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163759567 is sourced from PubChem (CID 163759567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).