1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid

C16H18O9S3Sb2 — CID 172753740

IUPAC1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid
SMILESC[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1Sc1c([Sb](C)(C)=O)ccc(S(=O)(=O)O)c1O2
InChIInChI=1S/C12H6O7S3.4CH3.2O.2Sb/c13-21(14,15)9-5-1-3-7-11(9)19-12-8(20-7)4-2-6-10(12)22(16,17)18;;;;;;;;/h1-2,5-6H,(H,13,14,15)(H,16,17,18);4*1H3;;;;
InChIKeyKSQYFHYHEDPPLQ-UHFFFAOYSA-N
MW694.03 g/mol
LogP2.12
Rot. Bonds4

About 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid

1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid (PubChem CID 172753740) has the molecular formula C16H18O9S3Sb2 and a molecular weight of 694.03 g/mol. Its IUPAC name is 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid.

Molecular Properties

Compound Name1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid
PubChem CID172753740
Molecular FormulaC16H18O9S3Sb2
Molecular Weight694.03 g/mol
Exact Mass691.82
IUPAC Name1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid
SMILESC[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1Sc1c([Sb](C)(C)=O)ccc(S(=O)(=O)O)c1O2
InChIInChI=1S/C12H6O7S3.4CH3.2O.2Sb/c13-21(14,15)9-5-1-3-7-11(9)19-12-8(20-7)4-2-6-10(12)22(16,17)18;;;;;;;;/h1-2,5-6H,(H,13,14,15)(H,16,17,18);4*1H3;;;;
InChIKeyKSQYFHYHEDPPLQ-UHFFFAOYSA-N
XLogP2.12
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.03
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1,8-bis(dimethylstiboryl)-9H-fluorene-4,5-disulfonic acid
CID 172691321
8,9-bis(dimethylstiboryl)-9H-thioxanthene-3,5-disulfonic acid
CID 172773398
10,10-dioxo-1,9-bis(trimethylstannyl)phenoxathiine-4,6-disulfonic acid
CID 172750751
2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid
CID 141162587
1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid
CID 19906756
dibenzo-p-dioxin-1-sulfonic acid
CID 175796492
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
dibenzo-p-dioxin-1,2-disulfonic acid
CID 150944671
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane
CID 144731392
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
naphthalene-1,5-disulfonic acid;silver
CID 88762000

Frequently Asked Questions

What is the IUPAC name of 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid?
The IUPAC name of 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid (CID 172753740) is 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid.
What is the SMILES notation for 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid?
The canonical SMILES for 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid is C[Sb](C)(=O)c1ccc(S(=O)(=O)O)c2c1Sc1c([Sb](C)(C)=O)ccc(S(=O)(=O)O)c1O2.
What is the InChIKey of 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid?
The InChIKey is KSQYFHYHEDPPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O7S3.4CH3.2O.2Sb/c13-21(14,15)9-5-1-3-7-11(9)19-12-8(20-7)4-2-6-10(12)22(16,17)18;;;;;;;;/h1-2,5-6H,(H,13,14,15)(H,16,17,18);4*1H3;;;;.
What are the key properties of 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid?
1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid has a molecular weight of 694.03 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(dimethylstiboryl)phenoxathiine-4,6-disulfonic acid is sourced from PubChem (CID 172753740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).