[4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate

C25H28O4S2 — CID 102600722

IUPAC[4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC(CCc1ccccc1)C(CCc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C25H28O4S2/c1-31(27,28)29-24(19-17-21-11-5-2-6-12-21)25(20-18-22-13-7-3-8-14-22)30(26)23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3
InChIKeyRFXYVOUUJVKTAB-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.77
Rot. Bonds11

About [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate

[4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate (PubChem CID 102600722) has the molecular formula C25H28O4S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
PubChem CID102600722
Molecular FormulaC25H28O4S2
Molecular Weight456.63 g/mol
Exact Mass456.14
IUPAC Name[4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC(CCc1ccccc1)C(CCc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C25H28O4S2/c1-31(27,28)29-24(19-17-21-11-5-2-6-12-21)25(20-18-22-13-7-3-8-14-22)30(26)23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3
InChIKeyRFXYVOUUJVKTAB-UHFFFAOYSA-N
XLogP4.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate 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

[5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-enyl] nitrate
CID 155567231
(4R)-4-(benzenesulfonylmethyl)-4-methyl-8-methylidene-2,3-dioxabicyclo[3.3.1]nonane
CID 44318984
[5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate
CID 155539669
4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
[4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate
CID 155548583
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
1,1'-[(Phenylsulfonyl)methanediyl]dibenzene
CID 225270
5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate?
The IUPAC name of [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate (CID 102600722) is [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate.
What is the SMILES notation for [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate?
The canonical SMILES for [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate is CS(=O)(=O)OC(CCc1ccccc1)C(CCc1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate?
The InChIKey is RFXYVOUUJVKTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4S2/c1-31(27,28)29-24(19-17-21-11-5-2-6-12-21)25(20-18-22-13-7-3-8-14-22)30(26)23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3.
What are the key properties of [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate?
[4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate has a molecular weight of 456.63 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate is sourced from PubChem (CID 102600722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).