1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene

C36H52O4S2 — CID 177424340

IUPAC1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene
SMILESCCCCCCCCC#C/C(=C(/CCCCCCCCC)CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H52O4S2/c1-5-7-9-11-13-15-17-19-21-36(42(39,40)35-28-24-32(4)25-29-35)33(20-18-16-14-12-10-8-6-2)30-41(37,38)34-26-22-31(3)23-27-34/h22-29H,5-18,20,30H2,1-4H3/b36-33+
InChIKeyDOWYEKCEVZPSNJ-PKUSAGTQSA-N
MW612.94 g/mol
LogP9.70
Rot. Bonds19

About 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene

1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene (PubChem CID 177424340) has the molecular formula C36H52O4S2 and a molecular weight of 612.94 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene
PubChem CID177424340
Molecular FormulaC36H52O4S2
Molecular Weight612.94 g/mol
Exact Mass612.33
IUPAC Name1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene
SMILESCCCCCCCCC#C/C(=C(/CCCCCCCCC)CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H52O4S2/c1-5-7-9-11-13-15-17-19-21-36(42(39,40)35-28-24-32(4)25-29-35)33(20-18-16-14-12-10-8-6-2)30-41(37,38)34-26-22-31(3)23-27-34/h22-29H,5-18,20,30H2,1-4H3/b36-33+
InChIKeyDOWYEKCEVZPSNJ-PKUSAGTQSA-N
XLogP9.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene 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

1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102177713
1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene
CID 176831801
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
4-methyl-3-[(4-methylphenyl)sulfonylmethyl]pent-3-en-1-ol
CID 54078765
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene (CID 177424340) is 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene is CCCCCCCCC#C/C(=C(/CCCCCCCCC)CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene?
The InChIKey is DOWYEKCEVZPSNJ-PKUSAGTQSA-N. The full InChI is InChI=1S/C36H52O4S2/c1-5-7-9-11-13-15-17-19-21-36(42(39,40)35-28-24-32(4)25-29-35)33(20-18-16-14-12-10-8-6-2)30-41(37,38)34-26-22-31(3)23-27-34/h22-29H,5-18,20,30H2,1-4H3/b36-33+.
What are the key properties of 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene?
1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene has a molecular weight of 612.94 g/mol, XLogP of 9.70, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonyl-2-nonyltridec-2-en-4-ynyl]sulfonylbenzene is sourced from PubChem (CID 177424340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).