CID 126569140

C12H10MgO9S3 — CID 126569140

IUPAC—
SMILESC=Cc1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc12.[Mg]
InChIInChI=1S/C12H10O9S3.Mg/c1-2-7-8-5-3-4-6-9(8)11(23(16,17)18)12(24(19,20)21)10(7)22(13,14)15;/h2-6H,1H2,(H,13,14,15)(H,16,17,18)(H,19,20,21);
InChIKeyUJHNZMUEUFPRQC-UHFFFAOYSA-N
MW418.71 g/mol
LogP0.84
Rot. Bonds4

About CID 126569140

CID 126569140 (PubChem CID 126569140) has the molecular formula C12H10MgO9S3 and a molecular weight of 418.71 g/mol.

Molecular Properties

Compound NameCID 126569140
PubChem CID126569140
Molecular FormulaC12H10MgO9S3
Molecular Weight418.71 g/mol
Exact Mass417.93
IUPAC Name—
SMILESC=Cc1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc12.[Mg]
InChIInChI=1S/C12H10O9S3.Mg/c1-2-7-8-5-3-4-6-9(8)11(23(16,17)18)12(24(19,20)21)10(7)22(13,14)15;/h2-6H,1H2,(H,13,14,15)(H,16,17,18)(H,19,20,21);
InChIKeyUJHNZMUEUFPRQC-UHFFFAOYSA-N
XLogP0.84
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid
CID 153309938
2-ethenylnaphthalene-1-sulfonic acid
CID 22239218
3,4-diaminonaphthalene-1,2-disulfonic acid
CID 3017322
4-ethenyl-3-methylnaphthalene-1-sulfonic acid
CID 139841708
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440
2-ethenylbenzenesulfonic acid
CID 161490655
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
3,4-dinitronaphthalene-1,2-disulfonic acid
CID 21395915
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
benzenesulfonic acid;ethenamine
CID 175283513
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
9-ethenyl-10-methylphenanthrene
CID 123648763

Frequently Asked Questions

What is the IUPAC name of CID 126569140?
The IUPAC name of CID 126569140 (CID 126569140) is not available.
What is the SMILES notation for CID 126569140?
The canonical SMILES for CID 126569140 is C=Cc1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc12.[Mg].
What is the InChIKey of CID 126569140?
The InChIKey is UJHNZMUEUFPRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O9S3.Mg/c1-2-7-8-5-3-4-6-9(8)11(23(16,17)18)12(24(19,20)21)10(7)22(13,14)15;/h2-6H,1H2,(H,13,14,15)(H,16,17,18)(H,19,20,21);.
What are the key properties of CID 126569140?
CID 126569140 has a molecular weight of 418.71 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126569140 is sourced from PubChem (CID 126569140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).