1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene

C30H46O4S2 — CID 67740861

IUPAC1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H46O4S2/c1-27-17-21-29(22-18-27)35(31,32)25-15-13-11-9-7-5-3-4-6-8-10-12-14-16-26-36(33,34)30-23-19-28(2)20-24-30/h17-24H,3-16,25-26H2,1-2H3
InChIKeyJZHBFFKFDCIWHI-UHFFFAOYSA-N
MW534.83 g/mol
LogP8.01
Rot. Bonds19

About 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene

1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene (PubChem CID 67740861) has the molecular formula C30H46O4S2 and a molecular weight of 534.83 g/mol. Its IUPAC name is 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
PubChem CID67740861
Molecular FormulaC30H46O4S2
Molecular Weight534.83 g/mol
Exact Mass534.28
IUPAC Name1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H46O4S2/c1-27-17-21-29(22-18-27)35(31,32)25-15-13-11-9-7-5-3-4-6-8-10-12-14-16-26-36(33,34)30-23-19-28(2)20-24-30/h17-24H,3-16,25-26H2,1-2H3
InChIKeyJZHBFFKFDCIWHI-UHFFFAOYSA-N
XLogP8.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 58.01
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-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
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-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene (CID 67740861) is 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene is Cc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene?
The InChIKey is JZHBFFKFDCIWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4S2/c1-27-17-21-29(22-18-27)35(31,32)25-15-13-11-9-7-5-3-4-6-8-10-12-14-16-26-36(33,34)30-23-19-28(2)20-24-30/h17-24H,3-16,25-26H2,1-2H3.
What are the key properties of 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene?
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene has a molecular weight of 534.83 g/mol, XLogP of 8.01, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene is sourced from PubChem (CID 67740861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).