bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate

C34H28O4S3 — CID 87537283

IUPACbis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=S)c3c2)cc1
InChIInChI=1S/C27H21OS2.C7H8O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(29)23-5-3-4-6-25(23)28-26;1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyUFOSECPJQUKFAI-UHFFFAOYSA-M
MW596.80 g/mol
LogP8.93
Rot. Bonds4

About bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate

bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate (PubChem CID 87537283) has the molecular formula C34H28O4S3 and a molecular weight of 596.80 g/mol. Its IUPAC name is bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate
PubChem CID87537283
Molecular FormulaC34H28O4S3
Molecular Weight596.80 g/mol
Exact Mass596.11
IUPAC Namebis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=S)c3c2)cc1
InChIInChI=1S/C27H21OS2.C7H8O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(29)23-5-3-4-6-25(23)28-26;1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyUFOSECPJQUKFAI-UHFFFAOYSA-M
XLogP8.93
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate (CID 87537283) is bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=S)c3c2)cc1.
What is the InChIKey of bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is UFOSECPJQUKFAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21OS2.C7H8O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(29)23-5-3-4-6-25(23)28-26;1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate?
bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 596.80 g/mol, XLogP of 8.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 87537283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).