CID 53240185

C14H15Cl2NO5S — CID 53240185

IUPAC—
SMILESCOC(=O)[C@H](C)N1CC=CCOc2c(Cl)cc(Cl)cc2[S+]1(=O)[O-]
InChIInChI=1S/C14H15Cl2NO5S/c1-9(14(18)21-2)17-5-3-4-6-22-13-11(16)7-10(15)8-12(13)23(17,19)20/h3-4,7-9H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyAIZYLVODENQYBT-VIFPVBQESA-N
MW380.25 g/mol
LogP2.71
Rot. Bonds2

About CID 53240185

CID 53240185 (PubChem CID 53240185) has the molecular formula C14H15Cl2NO5S and a molecular weight of 380.25 g/mol.

Molecular Properties

Compound NameCID 53240185
PubChem CID53240185
Molecular FormulaC14H15Cl2NO5S
Molecular Weight380.25 g/mol
Exact Mass379.00
IUPAC Name—
SMILESCOC(=O)[C@H](C)N1CC=CCOc2c(Cl)cc(Cl)cc2[S+]1(=O)[O-]
InChIInChI=1S/C14H15Cl2NO5S/c1-9(14(18)21-2)17-5-3-4-6-22-13-11(16)7-10(15)8-12(13)23(17,19)20/h3-4,7-9H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyAIZYLVODENQYBT-VIFPVBQESA-N
XLogP2.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 53240185?
The IUPAC name of CID 53240185 (CID 53240185) is not available.
What is the SMILES notation for CID 53240185?
The canonical SMILES for CID 53240185 is COC(=O)[C@H](C)N1CC=CCOc2c(Cl)cc(Cl)cc2[S+]1(=O)[O-].
What is the InChIKey of CID 53240185?
The InChIKey is AIZYLVODENQYBT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15Cl2NO5S/c1-9(14(18)21-2)17-5-3-4-6-22-13-11(16)7-10(15)8-12(13)23(17,19)20/h3-4,7-9H,5-6H2,1-2H3/t9-/m0/s1.
What are the key properties of CID 53240185?
CID 53240185 has a molecular weight of 380.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53240185 is sourced from PubChem (CID 53240185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).