dimethyl benzene-1,3-disulfonate

C8H10O6S2 — CID 19918774

IUPACdimethyl benzene-1,3-disulfonate
SMILESCOS(=O)(=O)c1cccc(S(=O)(=O)OC)c1
InChIInChI=1S/C8H10O6S2/c1-13-15(9,10)7-4-3-5-8(6-7)16(11,12)14-2/h3-6H,1-2H3
InChIKeyKURKKGXBDWSAPN-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.36
Rot. Bonds4

About dimethyl benzene-1,3-disulfonate

dimethyl benzene-1,3-disulfonate (PubChem CID 19918774) has the molecular formula C8H10O6S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is dimethyl benzene-1,3-disulfonate.

Molecular Properties

Compound Namedimethyl benzene-1,3-disulfonate
PubChem CID19918774
Molecular FormulaC8H10O6S2
Molecular Weight266.30 g/mol
Exact Mass265.99
IUPAC Namedimethyl benzene-1,3-disulfonate
SMILESCOS(=O)(=O)c1cccc(S(=O)(=O)OC)c1
InChIInChI=1S/C8H10O6S2/c1-13-15(9,10)7-4-3-5-8(6-7)16(11,12)14-2/h3-6H,1-2H3
InChIKeyKURKKGXBDWSAPN-UHFFFAOYSA-N
XLogP0.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,3-disulfonate?
The IUPAC name of dimethyl benzene-1,3-disulfonate (CID 19918774) is dimethyl benzene-1,3-disulfonate.
What is the SMILES notation for dimethyl benzene-1,3-disulfonate?
The canonical SMILES for dimethyl benzene-1,3-disulfonate is COS(=O)(=O)c1cccc(S(=O)(=O)OC)c1.
What is the InChIKey of dimethyl benzene-1,3-disulfonate?
The InChIKey is KURKKGXBDWSAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S2/c1-13-15(9,10)7-4-3-5-8(6-7)16(11,12)14-2/h3-6H,1-2H3.
What are the key properties of dimethyl benzene-1,3-disulfonate?
dimethyl benzene-1,3-disulfonate has a molecular weight of 266.30 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,3-disulfonate is sourced from PubChem (CID 19918774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).