CID 68522905

C12H11AlClN2O5S — CID 68522905

IUPAC—
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.[Al]
InChIInChI=1S/C12H11ClN2O5S.Al/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;/h1-5,15H,6H2,(H,16,17)(H2,14,18,19);
InChIKeyTWOQRZJEOQTRTC-UHFFFAOYSA-N
MW357.73 g/mol
LogP1.51
Rot. Bonds5

About CID 68522905

CID 68522905 (PubChem CID 68522905) has the molecular formula C12H11AlClN2O5S and a molecular weight of 357.73 g/mol.

Molecular Properties

Compound NameCID 68522905
PubChem CID68522905
Molecular FormulaC12H11AlClN2O5S
Molecular Weight357.73 g/mol
Exact Mass356.99
IUPAC Name—
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.[Al]
InChIInChI=1S/C12H11ClN2O5S.Al/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;/h1-5,15H,6H2,(H,16,17)(H2,14,18,19);
InChIKeyTWOQRZJEOQTRTC-UHFFFAOYSA-N
XLogP1.51
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
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CID 162125317
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CID 58344429
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CID 68666232
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70405921
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Frequently Asked Questions

What is the IUPAC name of CID 68522905?
The IUPAC name of CID 68522905 (CID 68522905) is not available.
What is the SMILES notation for CID 68522905?
The canonical SMILES for CID 68522905 is NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.[Al].
What is the InChIKey of CID 68522905?
The InChIKey is TWOQRZJEOQTRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S.Al/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;/h1-5,15H,6H2,(H,16,17)(H2,14,18,19);.
What are the key properties of CID 68522905?
CID 68522905 has a molecular weight of 357.73 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68522905 is sourced from PubChem (CID 68522905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).