bis[2-(4-methylphenyl)sulfonylethyl] oxalate

C20H22O8S2 — CID 58807069

IUPACbis[2-(4-methylphenyl)sulfonylethyl] oxalate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)C(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O8S2/c1-15-3-7-17(8-4-15)29(23,24)13-11-27-19(21)20(22)28-12-14-30(25,26)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKeyVTIDCLDNUBRETP-UHFFFAOYSA-N
MW454.52 g/mol
LogP1.64
Rot. Bonds8

About bis[2-(4-methylphenyl)sulfonylethyl] oxalate

bis[2-(4-methylphenyl)sulfonylethyl] oxalate (PubChem CID 58807069) has the molecular formula C20H22O8S2 and a molecular weight of 454.52 g/mol. Its IUPAC name is bis[2-(4-methylphenyl)sulfonylethyl] oxalate.

Molecular Properties

Compound Namebis[2-(4-methylphenyl)sulfonylethyl] oxalate
PubChem CID58807069
Molecular FormulaC20H22O8S2
Molecular Weight454.52 g/mol
Exact Mass454.08
IUPAC Namebis[2-(4-methylphenyl)sulfonylethyl] oxalate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)C(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O8S2/c1-15-3-7-17(8-4-15)29(23,24)13-11-27-19(21)20(22)28-12-14-30(25,26)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKeyVTIDCLDNUBRETP-UHFFFAOYSA-N
XLogP1.64
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
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CID 58150321
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
2-[2-[2-[2-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650308
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methylphenyl)sulfonylethyl] oxalate?
The IUPAC name of bis[2-(4-methylphenyl)sulfonylethyl] oxalate (CID 58807069) is bis[2-(4-methylphenyl)sulfonylethyl] oxalate.
What is the SMILES notation for bis[2-(4-methylphenyl)sulfonylethyl] oxalate?
The canonical SMILES for bis[2-(4-methylphenyl)sulfonylethyl] oxalate is Cc1ccc(S(=O)(=O)CCOC(=O)C(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis[2-(4-methylphenyl)sulfonylethyl] oxalate?
The InChIKey is VTIDCLDNUBRETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8S2/c1-15-3-7-17(8-4-15)29(23,24)13-11-27-19(21)20(22)28-12-14-30(25,26)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3.
What are the key properties of bis[2-(4-methylphenyl)sulfonylethyl] oxalate?
bis[2-(4-methylphenyl)sulfonylethyl] oxalate has a molecular weight of 454.52 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methylphenyl)sulfonylethyl] oxalate is sourced from PubChem (CID 58807069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).