bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate

C20H16Cl2O6S2 — CID 2799565

IUPACbis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate
SMILESCc1cc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3ccc(Cl)c(C)c3)c2)ccc1Cl
InChIInChI=1S/C20H16Cl2O6S2/c1-13-10-15(6-8-19(13)21)27-29(23,24)17-4-3-5-18(12-17)30(25,26)28-16-7-9-20(22)14(2)11-16/h3-12H,1-2H3
InChIKeyMPYIYHVWLNQWJR-UHFFFAOYSA-N
MW487.38 g/mol
LogP5.15
Rot. Bonds6

About bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate

bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate (PubChem CID 2799565) has the molecular formula C20H16Cl2O6S2 and a molecular weight of 487.38 g/mol. Its IUPAC name is bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate
PubChem CID2799565
Molecular FormulaC20H16Cl2O6S2
Molecular Weight487.38 g/mol
Exact Mass485.98
IUPAC Namebis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate
SMILESCc1cc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3ccc(Cl)c(C)c3)c2)ccc1Cl
InChIInChI=1S/C20H16Cl2O6S2/c1-13-10-15(6-8-19(13)21)27-29(23,24)17-4-3-5-18(12-17)30(25,26)28-16-7-9-20(22)14(2)11-16/h3-12H,1-2H3
InChIKeyMPYIYHVWLNQWJR-UHFFFAOYSA-N
XLogP5.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.15
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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Related Compounds

4-Chlorophenyl 4-methylbenzenesulfonate
CID 221507
Benzenesulfonic acid, chloro-, 4-chloro-3,5-dimethylphenyl ester
CID 3047364
4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate
CID 220702
4-Chloro-3,5-dimethylphenyl 4-fluorobenzenesulfonate
CID 1818621
4-Chloro-3-(trifluoromethyl)phenyl 4-methylbenzene-1-sulfonate
CID 118589700
[4-Chloro-3-(trifluoromethyl)phenyl] benzenesulfonate
CID 118593306
4-Chloro-m-cresyl p-styrenesulfonate
CID 129721259
(4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate
CID 26948602
(4-Chloro-3-methylphenyl) 4-fluorobenzenesulfonate
CID 26948603
(4-Chloro-3-methylphenyl) 3-fluorobenzenesulfonate
CID 26948604
(4-Chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate
CID 26948606
(4-Chloro-3-methylphenyl) 2,6-difluorobenzenesulfonate
CID 30325627

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate?
The IUPAC name of bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate (CID 2799565) is bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate.
What is the SMILES notation for bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate?
The canonical SMILES for bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate is Cc1cc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3ccc(Cl)c(C)c3)c2)ccc1Cl.
What is the InChIKey of bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate?
The InChIKey is MPYIYHVWLNQWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O6S2/c1-13-10-15(6-8-19(13)21)27-29(23,24)17-4-3-5-18(12-17)30(25,26)28-16-7-9-20(22)14(2)11-16/h3-12H,1-2H3.
What are the key properties of bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate?
bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate has a molecular weight of 487.38 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate is sourced from PubChem (CID 2799565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).