CID 123344745

C20H23Cl2NO4S — CID 123344745

IUPAC—
SMILESCc1ccc(OCC(O)CCC/C=C/c2ccc(Cl)c(Cl)c2)cc1.N=S(=O)=O
InChIInChI=1S/C20H22Cl2O2.HNO2S/c1-15-7-10-18(11-8-15)24-14-17(23)6-4-2-3-5-16-9-12-19(21)20(22)13-16;1-4(2)3/h3,5,7-13,17,23H,2,4,6,14H2,1H3;1H/b5-3+;
InChIKeyCMUNYGGFNQQUNU-WGCWOXMQSA-N
MW444.38 g/mol
LogP5.55
Rot. Bonds8

About CID 123344745

CID 123344745 (PubChem CID 123344745) has the molecular formula C20H23Cl2NO4S and a molecular weight of 444.38 g/mol.

Molecular Properties

Compound NameCID 123344745
PubChem CID123344745
Molecular FormulaC20H23Cl2NO4S
Molecular Weight444.38 g/mol
Exact Mass443.07
IUPAC Name—
SMILESCc1ccc(OCC(O)CCC/C=C/c2ccc(Cl)c(Cl)c2)cc1.N=S(=O)=O
InChIInChI=1S/C20H22Cl2O2.HNO2S/c1-15-7-10-18(11-8-15)24-14-17(23)6-4-2-3-5-16-9-12-19(21)20(22)13-16;1-4(2)3/h3,5,7-13,17,23H,2,4,6,14H2,1H3;1H/b5-3+;
InChIKeyCMUNYGGFNQQUNU-WGCWOXMQSA-N
XLogP5.55
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 123344745?
The IUPAC name of CID 123344745 (CID 123344745) is not available.
What is the SMILES notation for CID 123344745?
The canonical SMILES for CID 123344745 is Cc1ccc(OCC(O)CCC/C=C/c2ccc(Cl)c(Cl)c2)cc1.N=S(=O)=O.
What is the InChIKey of CID 123344745?
The InChIKey is CMUNYGGFNQQUNU-WGCWOXMQSA-N. The full InChI is InChI=1S/C20H22Cl2O2.HNO2S/c1-15-7-10-18(11-8-15)24-14-17(23)6-4-2-3-5-16-9-12-19(21)20(22)13-16;1-4(2)3/h3,5,7-13,17,23H,2,4,6,14H2,1H3;1H/b5-3+;.
What are the key properties of CID 123344745?
CID 123344745 has a molecular weight of 444.38 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123344745 is sourced from PubChem (CID 123344745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).