dimethyl 3,8-dichlorothianthrene-2,7-disulfonate

C14H10Cl2O6S4 — CID 19906773

IUPACdimethyl 3,8-dichlorothianthrene-2,7-disulfonate
SMILESCOS(=O)(=O)c1cc2c(cc1Cl)Sc1cc(S(=O)(=O)OC)c(Cl)cc1S2
InChIInChI=1S/C14H10Cl2O6S4/c1-21-25(17,18)13-5-11-9(3-7(13)15)24-12-6-14(26(19,20)22-2)8(16)4-10(12)23-11/h3-6H,1-2H3
InChIKeyLEOWNFHYTGAXGV-UHFFFAOYSA-N
MW473.40 g/mol
LogP4.28
Rot. Bonds4

About dimethyl 3,8-dichlorothianthrene-2,7-disulfonate

dimethyl 3,8-dichlorothianthrene-2,7-disulfonate (PubChem CID 19906773) has the molecular formula C14H10Cl2O6S4 and a molecular weight of 473.40 g/mol. Its IUPAC name is dimethyl 3,8-dichlorothianthrene-2,7-disulfonate.

Molecular Properties

Compound Namedimethyl 3,8-dichlorothianthrene-2,7-disulfonate
PubChem CID19906773
Molecular FormulaC14H10Cl2O6S4
Molecular Weight473.40 g/mol
Exact Mass471.87
IUPAC Namedimethyl 3,8-dichlorothianthrene-2,7-disulfonate
SMILESCOS(=O)(=O)c1cc2c(cc1Cl)Sc1cc(S(=O)(=O)OC)c(Cl)cc1S2
InChIInChI=1S/C14H10Cl2O6S4/c1-21-25(17,18)13-5-11-9(3-7(13)15)24-12-6-14(26(19,20)22-2)8(16)4-10(12)23-11/h3-6H,1-2H3
InChIKeyLEOWNFHYTGAXGV-UHFFFAOYSA-N
XLogP4.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3,8-dichlorothianthrene-2,7-disulfonate?
The IUPAC name of dimethyl 3,8-dichlorothianthrene-2,7-disulfonate (CID 19906773) is dimethyl 3,8-dichlorothianthrene-2,7-disulfonate.
What is the SMILES notation for dimethyl 3,8-dichlorothianthrene-2,7-disulfonate?
The canonical SMILES for dimethyl 3,8-dichlorothianthrene-2,7-disulfonate is COS(=O)(=O)c1cc2c(cc1Cl)Sc1cc(S(=O)(=O)OC)c(Cl)cc1S2.
What is the InChIKey of dimethyl 3,8-dichlorothianthrene-2,7-disulfonate?
The InChIKey is LEOWNFHYTGAXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O6S4/c1-21-25(17,18)13-5-11-9(3-7(13)15)24-12-6-14(26(19,20)22-2)8(16)4-10(12)23-11/h3-6H,1-2H3.
What are the key properties of dimethyl 3,8-dichlorothianthrene-2,7-disulfonate?
dimethyl 3,8-dichlorothianthrene-2,7-disulfonate has a molecular weight of 473.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,8-dichlorothianthrene-2,7-disulfonate is sourced from PubChem (CID 19906773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).