1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid

C17H20O8S2Sb2 — CID 172691321

IUPAC1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid
SMILESC[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1Cc1c([Sb](C)(C)=O)ccc(S(=O)(=O)O)c1-2
InChIInChI=1S/C13H8O6S2.4CH3.2O.2Sb/c14-20(15,16)10-5-1-3-8-7-9-4-2-6-11(21(17,18)19)13(9)12(8)10;;;;;;;;/h1-2,5-6H,7H2,(H,14,15,16)(H,17,18,19);4*1H3;;;;
InChIKeyBSHMXJTXGRDIOD-UHFFFAOYSA-N
MW659.99 g/mol
LogP1.44
Rot. Bonds4

About 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid

1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid (PubChem CID 172691321) has the molecular formula C17H20O8S2Sb2 and a molecular weight of 659.99 g/mol. Its IUPAC name is 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid.

Molecular Properties

Compound Name1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid
PubChem CID172691321
Molecular FormulaC17H20O8S2Sb2
Molecular Weight659.99 g/mol
Exact Mass657.87
IUPAC Name1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid
SMILESC[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1Cc1c([Sb](C)(C)=O)ccc(S(=O)(=O)O)c1-2
InChIInChI=1S/C13H8O6S2.4CH3.2O.2Sb/c14-20(15,16)10-5-1-3-8-7-9-4-2-6-11(21(17,18)19)13(9)12(8)10;;;;;;;;/h1-2,5-6H,7H2,(H,14,15,16)(H,17,18,19);4*1H3;;;;
InChIKeyBSHMXJTXGRDIOD-UHFFFAOYSA-N
XLogP1.44
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.99
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid
CID 172753740
8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid
CID 172773398
biphenylene-1,5-disulfonic acid
CID 165163925
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 142919187
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
naphthalene-1,5-disulfonic acid;silver
CID 88762000
perylene-3,4,9,10-tetrasulfonic acid
CID 101082081
4-cyano-2,3-dimethylbenzenesulfonic acid
CID 171775492
2,3-dimethyl-6-sulfobenzoic acid
CID 53400818

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid?
The IUPAC name of 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid (CID 172691321) is 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid.
What is the SMILES notation for 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid?
The canonical SMILES for 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid is C[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1Cc1c([Sb](C)(C)=O)ccc(S(=O)(=O)O)c1-2.
What is the InChIKey of 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid?
The InChIKey is BSHMXJTXGRDIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O6S2.4CH3.2O.2Sb/c14-20(15,16)10-5-1-3-8-7-9-4-2-6-11(21(17,18)19)13(9)12(8)10;;;;;;;;/h1-2,5-6H,7H2,(H,14,15,16)(H,17,18,19);4*1H3;;;;.
What are the key properties of 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid?
1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid has a molecular weight of 659.99 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid is sourced from PubChem (CID 172691321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).