benzene-1,3,5-trisulfinate

C6H3O6S3-3 — CID 22598892

IUPACbenzene-1,3,5-trisulfinate
SMILESO=S([O-])c1cc(S(=O)[O-])cc(S(=O)[O-])c1
InChIInChI=1S/C6H6O6S3/c7-13(8)4-1-5(14(9)10)3-6(2-4)15(11)12/h1-3H,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKGGIOPJIBSPEIJ-UHFFFAOYSA-K
MW267.28 g/mol
LogP-0.60
Rot. Bonds3

About benzene-1,3,5-trisulfinate

benzene-1,3,5-trisulfinate (PubChem CID 22598892) has the molecular formula C6H3O6S3-3 and a molecular weight of 267.28 g/mol. Its IUPAC name is benzene-1,3,5-trisulfinate.

Molecular Properties

Compound Namebenzene-1,3,5-trisulfinate
PubChem CID22598892
Molecular FormulaC6H3O6S3-3
Molecular Weight267.28 g/mol
Exact Mass266.91
IUPAC Namebenzene-1,3,5-trisulfinate
SMILESO=S([O-])c1cc(S(=O)[O-])cc(S(=O)[O-])c1
InChIInChI=1S/C6H6O6S3/c7-13(8)4-1-5(14(9)10)3-6(2-4)15(11)12/h1-3H,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKGGIOPJIBSPEIJ-UHFFFAOYSA-K
XLogP-0.60
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-trisulfinate?
The IUPAC name of benzene-1,3,5-trisulfinate (CID 22598892) is benzene-1,3,5-trisulfinate.
What is the SMILES notation for benzene-1,3,5-trisulfinate?
The canonical SMILES for benzene-1,3,5-trisulfinate is O=S([O-])c1cc(S(=O)[O-])cc(S(=O)[O-])c1.
What is the InChIKey of benzene-1,3,5-trisulfinate?
The InChIKey is KGGIOPJIBSPEIJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H6O6S3/c7-13(8)4-1-5(14(9)10)3-6(2-4)15(11)12/h1-3H,(H,7,8)(H,9,10)(H,11,12)/p-3.
What are the key properties of benzene-1,3,5-trisulfinate?
benzene-1,3,5-trisulfinate has a molecular weight of 267.28 g/mol, XLogP of -0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-trisulfinate is sourced from PubChem (CID 22598892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).