2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol

C25H20Cl2O3S2 — CID 173024430

IUPAC2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol
SMILESCc1cc(-c2ccccc2)c(S)c(-c2ccccc2)c1.O=S(=O)(O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H16S.C6H4Cl2O3S/c1-14-12-17(15-8-4-2-5-9-15)19(20)18(13-14)16-10-6-3-7-11-16;7-4-1-2-5(8)6(3-4)12(9,10)11/h2-13,20H,1H3;1-3H,(H,9,10,11)
InChIKeyXDQBMIHXVLWJQN-UHFFFAOYSA-N
MW503.47 g/mol
LogP7.86
Rot. Bonds3

About 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol

2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol (PubChem CID 173024430) has the molecular formula C25H20Cl2O3S2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol.

Molecular Properties

Compound Name2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol
PubChem CID173024430
Molecular FormulaC25H20Cl2O3S2
Molecular Weight503.47 g/mol
Exact Mass502.02
IUPAC Name2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol
SMILESCc1cc(-c2ccccc2)c(S)c(-c2ccccc2)c1.O=S(=O)(O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H16S.C6H4Cl2O3S/c1-14-12-17(15-8-4-2-5-9-15)19(20)18(13-14)16-10-6-3-7-11-16;7-4-1-2-5(8)6(3-4)12(9,10)11/h2-13,20H,1H3;1-3H,(H,9,10,11)
InChIKeyXDQBMIHXVLWJQN-UHFFFAOYSA-N
XLogP7.86
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 87064436
CID 87064436
2,5-dichloro-N-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 100509278
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
CID 172759722
CID 172759722
CID 172733861
CID 172733861
2-chloro-4-methyl-6-phenylbenzoic acid
CID 90976650
2-(2,5-dichlorophenyl)sulfonyl-1-phenylpropan-1-one
CID 64644275
4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid
CID 18007040
2,5-dichloro-N-[(S)-(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 94015794
4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane
CID 174911967
azulene-1-sulfonic acid
CID 159727462

Frequently Asked Questions

What is the IUPAC name of 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol?
The IUPAC name of 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol (CID 173024430) is 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol.
What is the SMILES notation for 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol?
The canonical SMILES for 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol is Cc1cc(-c2ccccc2)c(S)c(-c2ccccc2)c1.O=S(=O)(O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol?
The InChIKey is XDQBMIHXVLWJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S.C6H4Cl2O3S/c1-14-12-17(15-8-4-2-5-9-15)19(20)18(13-14)16-10-6-3-7-11-16;7-4-1-2-5(8)6(3-4)12(9,10)11/h2-13,20H,1H3;1-3H,(H,9,10,11).
What are the key properties of 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol?
2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol has a molecular weight of 503.47 g/mol, XLogP of 7.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol is sourced from PubChem (CID 173024430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).