1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene

C28H34O8S3 — CID 19936239

IUPAC1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene
SMILESCOCOCC(CS(=O)(=O)c1ccc(C)cc1)(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H34O8S3/c1-22-5-11-25(12-6-22)37(29,30)18-28(17-36-21-35-4,19-38(31,32)26-13-7-23(2)8-14-26)20-39(33,34)27-15-9-24(3)10-16-27/h5-16H,17-21H2,1-4H3
InChIKeyGSKSHAIGNRMBTB-UHFFFAOYSA-N
MW594.77 g/mol
LogP3.94
Rot. Bonds13

About 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene

1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene (PubChem CID 19936239) has the molecular formula C28H34O8S3 and a molecular weight of 594.77 g/mol. Its IUPAC name is 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene
PubChem CID19936239
Molecular FormulaC28H34O8S3
Molecular Weight594.77 g/mol
Exact Mass594.14
IUPAC Name1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene
SMILESCOCOCC(CS(=O)(=O)c1ccc(C)cc1)(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H34O8S3/c1-22-5-11-25(12-6-22)37(29,30)18-28(17-36-21-35-4,19-38(31,32)26-13-7-23(2)8-14-26)20-39(33,34)27-15-9-24(3)10-16-27/h5-16H,17-21H2,1-4H3
InChIKeyGSKSHAIGNRMBTB-UHFFFAOYSA-N
XLogP3.94
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.77
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide
CID 58340322
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
CID 58340324
acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate
CID 123215357
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
1-methyl-4-[2-methyl-2-(2-methylpropylsulfanyl)propyl]sulfonylbenzene
CID 13216118
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene (CID 19936239) is 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene is COCOCC(CS(=O)(=O)c1ccc(C)cc1)(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene?
The InChIKey is GSKSHAIGNRMBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8S3/c1-22-5-11-25(12-6-22)37(29,30)18-28(17-36-21-35-4,19-38(31,32)26-13-7-23(2)8-14-26)20-39(33,34)27-15-9-24(3)10-16-27/h5-16H,17-21H2,1-4H3.
What are the key properties of 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene?
1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene has a molecular weight of 594.77 g/mol, XLogP of 3.94, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 19936239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).