4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol

C26H24O3S2 — CID 173224580

IUPAC4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol
SMILESCc1c(S)ccc(-c2ccccc2)c1-c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H16S.C7H8O3S/c1-14-18(20)13-12-17(15-8-4-2-5-9-15)19(14)16-10-6-3-7-11-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-13,20H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyNHKRUKIZBQLHSB-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.86
Rot. Bonds3

About 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol

4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol (PubChem CID 173224580) has the molecular formula C26H24O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol
PubChem CID173224580
Molecular FormulaC26H24O3S2
Molecular Weight448.61 g/mol
Exact Mass448.12
IUPAC Name4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol
SMILESCc1c(S)ccc(-c2ccccc2)c1-c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H16S.C7H8O3S/c1-14-18(20)13-12-17(15-8-4-2-5-9-15)19(14)16-10-6-3-7-11-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-13,20H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyNHKRUKIZBQLHSB-UHFFFAOYSA-N
XLogP6.86
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.86
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

2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid
CID 173224409
azulene;4-methylbenzenesulfonic acid
CID 172756596
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-(2-sulfanylphenyl)benzenesulfonic acid;zinc
CID 175279656
4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
CID 168764295
4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
4-methylbenzenesulfonic acid
CID 157221593
5-methyl-2-phenylbenzenethiol
CID 15805257
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol?
The IUPAC name of 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol (CID 173224580) is 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol is Cc1c(S)ccc(-c2ccccc2)c1-c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol?
The InChIKey is NHKRUKIZBQLHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S.C7H8O3S/c1-14-18(20)13-12-17(15-8-4-2-5-9-15)19(14)16-10-6-3-7-11-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-13,20H,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol?
4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol has a molecular weight of 448.61 g/mol, XLogP of 6.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol is sourced from PubChem (CID 173224580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).