CID 135853722

C18H11ClN2O6SSr-2 — CID 135853722

IUPAC—
SMILESCc1cc(S(=O)(=O)[O-])c(/N=N/c2cc(C(=O)O)c([O-])c3ccccc23)cc1Cl.[Sr]
InChIInChI=1S/C18H13ClN2O6S.Sr/c1-9-6-16(28(25,26)27)15(8-13(9)19)21-20-14-7-12(18(23)24)17(22)11-5-3-2-4-10(11)14;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/p-2/b21-20+;
InChIKeyQNHYYROAYNHMMK-ANVLNOONSA-L
MW506.43 g/mol
LogP3.51
Rot. Bonds4

About CID 135853722

CID 135853722 (PubChem CID 135853722) has the molecular formula C18H11ClN2O6SSr-2 and a molecular weight of 506.43 g/mol.

Molecular Properties

Compound NameCID 135853722
PubChem CID135853722
Molecular FormulaC18H11ClN2O6SSr-2
Molecular Weight506.43 g/mol
Exact Mass505.91
IUPAC Name—
SMILESCc1cc(S(=O)(=O)[O-])c(/N=N/c2cc(C(=O)O)c([O-])c3ccccc23)cc1Cl.[Sr]
InChIInChI=1S/C18H13ClN2O6S.Sr/c1-9-6-16(28(25,26)27)15(8-13(9)19)21-20-14-7-12(18(23)24)17(22)11-5-3-2-4-10(11)14;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/p-2/b21-20+;
InChIKeyQNHYYROAYNHMMK-ANVLNOONSA-L
XLogP3.51
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135853722?
The IUPAC name of CID 135853722 (CID 135853722) is not available.
What is the SMILES notation for CID 135853722?
The canonical SMILES for CID 135853722 is Cc1cc(S(=O)(=O)[O-])c(/N=N/c2cc(C(=O)O)c([O-])c3ccccc23)cc1Cl.[Sr].
What is the InChIKey of CID 135853722?
The InChIKey is QNHYYROAYNHMMK-ANVLNOONSA-L. The full InChI is InChI=1S/C18H13ClN2O6S.Sr/c1-9-6-16(28(25,26)27)15(8-13(9)19)21-20-14-7-12(18(23)24)17(22)11-5-3-2-4-10(11)14;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/p-2/b21-20+;.
What are the key properties of CID 135853722?
CID 135853722 has a molecular weight of 506.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135853722 is sourced from PubChem (CID 135853722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).