[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate

C23H30O4S2 — CID 10526844

IUPAC[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate
SMILESCCCC/C=C(\[C@@H](CCc1ccccc1)OS(C)(=O)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O4S2/c1-4-5-7-12-23(28(24)21-16-13-19(2)14-17-21)22(27-29(3,25)26)18-15-20-10-8-6-9-11-20/h6,8-14,16-17,22H,4-5,7,15,18H2,1-3H3/b23-12+/t22-,28+/m1/s1
InChIKeyWIVZLICGSRXXGC-POJXSEJZSA-N
MW434.62 g/mol
LogP5.15
Rot. Bonds11

About [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate

[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate (PubChem CID 10526844) has the molecular formula C23H30O4S2 and a molecular weight of 434.62 g/mol. Its IUPAC name is [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate
PubChem CID10526844
Molecular FormulaC23H30O4S2
Molecular Weight434.62 g/mol
Exact Mass434.16
IUPAC Name[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate
SMILESCCCC/C=C(\[C@@H](CCc1ccccc1)OS(C)(=O)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O4S2/c1-4-5-7-12-23(28(24)21-16-13-19(2)14-17-21)22(27-29(3,25)26)18-15-20-10-8-6-9-11-20/h6,8-14,16-17,22H,4-5,7,15,18H2,1-3H3/b23-12+/t22-,28+/m1/s1
InChIKeyWIVZLICGSRXXGC-POJXSEJZSA-N
XLogP5.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate with MolForge

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Related Compounds

(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-Methyl-4-({3-[(4-methylphenyl)sulfonyl]-1-propenyl}sulfonyl)benzene
CID 997348
O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
2-Methyl-1,3-di[(4-methylphenyl)sulfonyl]propan-2-ol
CID 2740216
1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene
CID 46887408
[5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate
CID 155539669
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
Hexane-1,6-diyl bis(4-methylbenzenesulfonate)
CID 224704
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate?
The IUPAC name of [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate (CID 10526844) is [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate.
What is the SMILES notation for [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate?
The canonical SMILES for [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate is CCCC/C=C(\[C@@H](CCc1ccccc1)OS(C)(=O)=O)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate?
The InChIKey is WIVZLICGSRXXGC-POJXSEJZSA-N. The full InChI is InChI=1S/C23H30O4S2/c1-4-5-7-12-23(28(24)21-16-13-19(2)14-17-21)22(27-29(3,25)26)18-15-20-10-8-6-9-11-20/h6,8-14,16-17,22H,4-5,7,15,18H2,1-3H3/b23-12+/t22-,28+/m1/s1.
What are the key properties of [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate?
[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate has a molecular weight of 434.62 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate is sourced from PubChem (CID 10526844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).