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

C17H20O8S3Sb2 — CID 172773398

IUPAC8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid
SMILESC[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1C([Sb](C)(C)=O)c1ccc(S(=O)(=O)O)cc1S2
InChIInChI=1S/C13H8O6S3.4CH3.2O.2Sb/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);4*1H3;;;;
InChIKeyNGMIGYCDWKYASD-UHFFFAOYSA-N
MW692.06 g/mol
LogP2.79
Rot. Bonds4

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

8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid (PubChem CID 172773398) has the molecular formula C17H20O8S3Sb2 and a molecular weight of 692.06 g/mol. Its IUPAC name is 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid.

Molecular Properties

Compound Name8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid
PubChem CID172773398
Molecular FormulaC17H20O8S3Sb2
Molecular Weight692.06 g/mol
Exact Mass689.84
IUPAC Name8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid
SMILESC[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1C([Sb](C)(C)=O)c1ccc(S(=O)(=O)O)cc1S2
InChIInChI=1S/C13H8O6S3.4CH3.2O.2Sb/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);4*1H3;;;;
InChIKeyNGMIGYCDWKYASD-UHFFFAOYSA-N
XLogP2.79
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.06
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8,9-bis(trimethylstannyl)-9H-thioxanthene-3,5-disulfonic acid
CID 172758867
1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid
CID 172753740
1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid
CID 172691321
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
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2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
CID 129147850
3-ethyl-2-[(3-ethyl-6-sulfo-3H-1,2-benzothiazol-2-yl)amino]-3H-1,2-benzothiazole-6-sulfonic acid
CID 174994671
4-methanehydrazonoylbenzene-1,3-disulfonic acid
CID 88636165
2-(methanesulfonamido)benzene-1,4-disulfonic acid
CID 89385930
naphthalene-2,3,6-trisulfonic acid
CID 42609669
4-sulfophthalic acid;trihydrochloride
CID 173375578
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

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid?
The IUPAC name of 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid (CID 172773398) is 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid.
What is the SMILES notation for 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid?
The canonical SMILES for 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid is C[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1C([Sb](C)(C)=O)c1ccc(S(=O)(=O)O)cc1S2.
What is the InChIKey of 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid?
The InChIKey is NGMIGYCDWKYASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O6S3.4CH3.2O.2Sb/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);4*1H3;;;;.
What are the key properties of 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid?
8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid has a molecular weight of 692.06 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid is sourced from PubChem (CID 172773398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).