[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene

C38H46O4S3 — CID 69118499

IUPAC[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
SMILESCC(C)=CCCC(C)=CC(CC(C)=CC(CC(C)=CCSc1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H46O4S3/c1-30(2)16-15-17-31(3)26-37(44(39,40)35-20-11-7-12-21-35)28-33(5)29-38(45(41,42)36-22-13-8-14-23-36)27-32(4)24-25-43-34-18-9-6-10-19-34/h6-14,16,18-24,26,29,37-38H,15,17,25,27-28H2,1-5H3
InChIKeyXZBSDHNCUSMBRC-UHFFFAOYSA-N
MW662.98 g/mol
LogP9.83
Rot. Bonds16

About [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene

[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene (PubChem CID 69118499) has the molecular formula C38H46O4S3 and a molecular weight of 662.98 g/mol. Its IUPAC name is [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene.

Molecular Properties

Compound Name[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
PubChem CID69118499
Molecular FormulaC38H46O4S3
Molecular Weight662.98 g/mol
Exact Mass662.26
IUPAC Name[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
SMILESCC(C)=CCCC(C)=CC(CC(C)=CC(CC(C)=CCSc1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H46O4S3/c1-30(2)16-15-17-31(3)26-37(44(39,40)35-20-11-7-12-21-35)28-33(5)29-38(45(41,42)36-22-13-8-14-23-36)27-32(4)24-25-43-34-18-9-6-10-19-34/h6-14,16,18-24,26,29,37-38H,15,17,25,27-28H2,1-5H3
InChIKeyXZBSDHNCUSMBRC-UHFFFAOYSA-N
XLogP9.83
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.98
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene 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

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 564477
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160
1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene
CID 15950632
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
CID 54029570
trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
CID 10995646
(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
CID 23583724
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
CID 87471921
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
CID 156720953
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744

Frequently Asked Questions

What is the IUPAC name of [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene?
The IUPAC name of [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene (CID 69118499) is [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene.
What is the SMILES notation for [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene?
The canonical SMILES for [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene is CC(C)=CCCC(C)=CC(CC(C)=CC(CC(C)=CCSc1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene?
The InChIKey is XZBSDHNCUSMBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O4S3/c1-30(2)16-15-17-31(3)26-37(44(39,40)35-20-11-7-12-21-35)28-33(5)29-38(45(41,42)36-22-13-8-14-23-36)27-32(4)24-25-43-34-18-9-6-10-19-34/h6-14,16,18-24,26,29,37-38H,15,17,25,27-28H2,1-5H3.
What are the key properties of [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene?
[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene has a molecular weight of 662.98 g/mol, XLogP of 9.83, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene is sourced from PubChem (CID 69118499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).