4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate

C32H29O6S3- — CID 165043681

IUPAC4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)([O-])c1ccc(CS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22O3S2.C7H8O3S/c26-30(27,28)25-18-16-21(17-19-25)20-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-19H,20H2,(H,26,27,28);2-5H,1H3,(H,8,9,10)/p-1
InChIKeyIALMWLDUKWJKMG-UHFFFAOYSA-M
MW605.78 g/mol
LogP7.31
Rot. Bonds7

About 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate

4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate (PubChem CID 165043681) has the molecular formula C32H29O6S3- and a molecular weight of 605.78 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate
PubChem CID165043681
Molecular FormulaC32H29O6S3-
Molecular Weight605.78 g/mol
Exact Mass605.11
IUPAC Name4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)([O-])c1ccc(CS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22O3S2.C7H8O3S/c26-30(27,28)25-18-16-21(17-19-25)20-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-19H,20H2,(H,26,27,28);2-5H,1H3,(H,8,9,10)/p-1
InChIKeyIALMWLDUKWJKMG-UHFFFAOYSA-M
XLogP7.31
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;4-methylbenzenesulfonic acid
CID 22637252
calcium;azane;benzenesulfonate;benzenesulfonic acid
CID 173423986
4-methylbenzenesulfonic acid
CID 157221593
azulene;4-methylbenzenesulfonic acid
CID 172756596
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
CID 91521840
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate?
The IUPAC name of 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate (CID 165043681) is 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate?
The canonical SMILES for 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate is Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)([O-])c1ccc(CS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate?
The InChIKey is IALMWLDUKWJKMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22O3S2.C7H8O3S/c26-30(27,28)25-18-16-21(17-19-25)20-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-19H,20H2,(H,26,27,28);2-5H,1H3,(H,8,9,10)/p-1.
What are the key properties of 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate?
4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate has a molecular weight of 605.78 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;4-[(triphenyl-λ4-sulfanyl)methyl]benzenesulfonate is sourced from PubChem (CID 165043681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).