4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium

C40H52O3S2 — CID 172776115

IUPAC4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
SMILESCCCCCc1ccc([S+](c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H45S.C7H8O3S/c1-4-7-10-13-28-16-22-31(23-17-28)34(32-24-18-29(19-25-32)14-11-8-5-2)33-26-20-30(21-27-33)15-12-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h16-27H,4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNPRWLOCYYVHBCM-UHFFFAOYSA-M
MW644.99 g/mol
LogP10.88
Rot. Bonds16

About 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium

4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium (PubChem CID 172776115) has the molecular formula C40H52O3S2 and a molecular weight of 644.99 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
PubChem CID172776115
Molecular FormulaC40H52O3S2
Molecular Weight644.99 g/mol
Exact Mass644.34
IUPAC Name4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
SMILESCCCCCc1ccc([S+](c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H45S.C7H8O3S/c1-4-7-10-13-28-16-22-31(23-17-28)34(32-24-18-29(19-25-32)14-11-8-5-2)33-26-20-30(21-27-33)15-12-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h16-27H,4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNPRWLOCYYVHBCM-UHFFFAOYSA-M
XLogP10.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641
4-nonylbenzenesulfonate
CID 15764481
potassium 4-pentylbenzenesulfonate
CID 23687480
4-icosylbenzenesulfonate
CID 59513322
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium?
The IUPAC name of 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium (CID 172776115) is 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium?
The canonical SMILES for 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium is CCCCCc1ccc([S+](c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium?
The InChIKey is NPRWLOCYYVHBCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H45S.C7H8O3S/c1-4-7-10-13-28-16-22-31(23-17-28)34(32-24-18-29(19-25-32)14-11-8-5-2)33-26-20-30(21-27-33)15-12-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h16-27H,4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium?
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium has a molecular weight of 644.99 g/mol, XLogP of 10.88, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium is sourced from PubChem (CID 172776115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).