8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid

C19H26O6S3Sn2 — CID 172758867

IUPAC8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid
SMILESC[Sn](C)(C)c1ccc(S(=O)(=O)O)c2c1C([Sn](C)(C)C)c1ccc(S(=O)(=O)O)cc1S2
InChIInChI=1S/C13H8O6S3.6CH3.2Sn/c14-21(15,16)10-5-4-8-6-9-2-1-3-12(22(17,18)19)13(9)20-11(8)7-10;;;;;;;;/h1,3-7H,(H,14,15,16)(H,17,18,19);6*1H3;;
InChIKeyLKFBLLQLJGLNRZ-UHFFFAOYSA-N
MW684.03 g/mol
LogP4.20
Rot. Bonds4

About 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid

8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid (PubChem CID 172758867) has the molecular formula C19H26O6S3Sn2 and a molecular weight of 684.03 g/mol. Its IUPAC name is 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid.

Molecular Properties

Compound Name8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid
PubChem CID172758867
Molecular FormulaC19H26O6S3Sn2
Molecular Weight684.03 g/mol
Exact Mass685.89
IUPAC Name8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid
SMILESC[Sn](C)(C)c1ccc(S(=O)(=O)O)c2c1C([Sn](C)(C)C)c1ccc(S(=O)(=O)O)cc1S2
InChIInChI=1S/C13H8O6S3.6CH3.2Sn/c14-21(15,16)10-5-4-8-6-9-2-1-3-12(22(17,18)19)13(9)20-11(8)7-10;;;;;;;;/h1,3-7H,(H,14,15,16)(H,17,18,19);6*1H3;;
InChIKeyLKFBLLQLJGLNRZ-UHFFFAOYSA-N
XLogP4.20
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.03
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid
CID 172773398
3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid
CID 174994671
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
CID 129147850
2-(methanesulfonamido)benzene-1,4-disulfonic acid
CID 89385930
10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid
CID 172750751
naphthalene-2,3,6-trisulfonic acid
CID 42609669
tetrasodium;5,11,17,23-tetrasulfo-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
CID 102316264
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375
9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
CID 141007243
2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 139597058

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid?
The IUPAC name of 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid (CID 172758867) is 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid.
What is the SMILES notation for 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid?
The canonical SMILES for 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid is C[Sn](C)(C)c1ccc(S(=O)(=O)O)c2c1C([Sn](C)(C)C)c1ccc(S(=O)(=O)O)cc1S2.
What is the InChIKey of 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid?
The InChIKey is LKFBLLQLJGLNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O6S3.6CH3.2Sn/c14-21(15,16)10-5-4-8-6-9-2-1-3-12(22(17,18)19)13(9)20-11(8)7-10;;;;;;;;/h1,3-7H,(H,14,15,16)(H,17,18,19);6*1H3;;.
What are the key properties of 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid?
8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid has a molecular weight of 684.03 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid is sourced from PubChem (CID 172758867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).