1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene

C33H52O4S2 — CID 67740848

IUPAC1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H52O4S2/c1-30-20-24-32(25-21-30)38(34,35)28-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-29-39(36,37)33-26-22-31(2)23-27-33/h20-27H,3-19,28-29H2,1-2H3
InChIKeyZOOGBQMOXNCVKN-UHFFFAOYSA-N
MW576.91 g/mol
LogP9.18
Rot. Bonds22

About 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene

1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene (PubChem CID 67740848) has the molecular formula C33H52O4S2 and a molecular weight of 576.91 g/mol. Its IUPAC name is 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
PubChem CID67740848
Molecular FormulaC33H52O4S2
Molecular Weight576.91 g/mol
Exact Mass576.33
IUPAC Name1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H52O4S2/c1-30-20-24-32(25-21-30)38(34,35)28-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-29-39(36,37)33-26-22-31(2)23-27-33/h20-27H,3-19,28-29H2,1-2H3
InChIKeyZOOGBQMOXNCVKN-UHFFFAOYSA-N
XLogP9.18
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(4-methylphenyl)sulfonylmethanesulfonyl iodide
CID 91415915
4-hexadecylsulfonylbenzenesulfonate
CID 4569543

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene (CID 67740848) is 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene is Cc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCCCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene?
The InChIKey is ZOOGBQMOXNCVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4S2/c1-30-20-24-32(25-21-30)38(34,35)28-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-29-39(36,37)33-26-22-31(2)23-27-33/h20-27H,3-19,28-29H2,1-2H3.
What are the key properties of 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene?
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene has a molecular weight of 576.91 g/mol, XLogP of 9.18, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene is sourced from PubChem (CID 67740848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).