CID 174159046

C18H11B4ClN2O2S — CID 174159046

IUPAC—
SMILES[B]c1c([B])c(S(C)(=O)=O)c([B])c([B])c1-c1cc(Cl)cnc1-c1ccc(C)nc1
InChIInChI=1S/C18H11B4ClN2O2S/c1-8-3-4-9(6-24-8)17-11(5-10(23)7-25-17)12-13(19)15(21)18(28(2,26)27)16(22)14(12)20/h3-7H,1-2H3
InChIKeyRPCYUAIIMVFIMX-UHFFFAOYSA-N
MW398.07 g/mol
LogP-0.65
Rot. Bonds3

About CID 174159046

CID 174159046 (PubChem CID 174159046) has the molecular formula C18H11B4ClN2O2S and a molecular weight of 398.07 g/mol.

Molecular Properties

Compound NameCID 174159046
PubChem CID174159046
Molecular FormulaC18H11B4ClN2O2S
Molecular Weight398.07 g/mol
Exact Mass398.06
IUPAC Name—
SMILES[B]c1c([B])c(S(C)(=O)=O)c([B])c([B])c1-c1cc(Cl)cnc1-c1ccc(C)nc1
InChIInChI=1S/C18H11B4ClN2O2S/c1-8-3-4-9(6-24-8)17-11(5-10(23)7-25-17)12-13(19)15(21)18(28(2,26)27)16(22)14(12)20/h3-7H,1-2H3
InChIKeyRPCYUAIIMVFIMX-UHFFFAOYSA-N
XLogP-0.65
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.07
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 174159046?
The IUPAC name of CID 174159046 (CID 174159046) is not available.
What is the SMILES notation for CID 174159046?
The canonical SMILES for CID 174159046 is [B]c1c([B])c(S(C)(=O)=O)c([B])c([B])c1-c1cc(Cl)cnc1-c1ccc(C)nc1.
What is the InChIKey of CID 174159046?
The InChIKey is RPCYUAIIMVFIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11B4ClN2O2S/c1-8-3-4-9(6-24-8)17-11(5-10(23)7-25-17)12-13(19)15(21)18(28(2,26)27)16(22)14(12)20/h3-7H,1-2H3.
What are the key properties of CID 174159046?
CID 174159046 has a molecular weight of 398.07 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174159046 is sourced from PubChem (CID 174159046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).