10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid

C18H24O9S3Sn2 — CID 172750751

IUPAC10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid
SMILESC[Sn](C)(C)c1ccc(S(=O)(=O)O)c2c1S(=O)(=O)c1c([Sn](C)(C)C)ccc(S(=O)(=O)O)c1O2
InChIInChI=1S/C12H6O9S3.6CH3.2Sn/c13-22(14)7-3-1-5-9(23(15,16)17)11(7)21-12-8(22)4-2-6-10(12)24(18,19)20;;;;;;;;/h1-2,5-6H,(H,15,16,17)(H,18,19,20);6*1H3;;
InChIKeyKIKVFINDGZUXOM-UHFFFAOYSA-N
MW718.00 g/mol
LogP2.21
Rot. Bonds4

About 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid

10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid (PubChem CID 172750751) has the molecular formula C18H24O9S3Sn2 and a molecular weight of 718.00 g/mol. Its IUPAC name is 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid.

Molecular Properties

Compound Name10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid
PubChem CID172750751
Molecular FormulaC18H24O9S3Sn2
Molecular Weight718.00 g/mol
Exact Mass719.86
IUPAC Name10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid
SMILESC[Sn](C)(C)c1ccc(S(=O)(=O)O)c2c1S(=O)(=O)c1c([Sn](C)(C)C)ccc(S(=O)(=O)O)c1O2
InChIInChI=1S/C12H6O9S3.6CH3.2Sn/c13-22(14)7-3-1-5-9(23(15,16)17)11(7)21-12-8(22)4-2-6-10(12)24(18,19)20;;;;;;;;/h1-2,5-6H,(H,15,16,17)(H,18,19,20);6*1H3;;
InChIKeyKIKVFINDGZUXOM-UHFFFAOYSA-N
XLogP2.21
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.00
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid
CID 141162587
1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid
CID 172753740
dibenzo-p-dioxin-1,2-disulfonic acid
CID 150944671
dibenzo-p-dioxin-1-sulfonic acid
CID 175796492
2,6-dibromopyridine-3-sulfonic acid
CID 87775668
CID 176507808
CID 176507808
8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid
CID 172758867
4-amino-3-fluorobenzene-1,2-disulfonic acid
CID 57273977
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
6-amino-2-methylpyridine-3-sulfonic acid
CID 97034584
potassium 5-methyl-2-sulfophenolate
CID 101301357

Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid?
The IUPAC name of 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid (CID 172750751) is 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid.
What is the SMILES notation for 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid?
The canonical SMILES for 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid is C[Sn](C)(C)c1ccc(S(=O)(=O)O)c2c1S(=O)(=O)c1c([Sn](C)(C)C)ccc(S(=O)(=O)O)c1O2.
What is the InChIKey of 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid?
The InChIKey is KIKVFINDGZUXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O9S3.6CH3.2Sn/c13-22(14)7-3-1-5-9(23(15,16)17)11(7)21-12-8(22)4-2-6-10(12)24(18,19)20;;;;;;;;/h1-2,5-6H,(H,15,16,17)(H,18,19,20);6*1H3;;.
What are the key properties of 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid?
10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid has a molecular weight of 718.00 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid is sourced from PubChem (CID 172750751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).