1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate

C16H18O6S2 — CID 54380954

IUPAC1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O6S2/c1-12-4-8-15(9-5-12)23(17,18)21-14(3)22-24(19,20)16-10-6-13(2)7-11-16/h4-11,14H,1-3H3
InChIKeyUZVWXXJPPINTNL-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.76
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate (PubChem CID 54380954) has the molecular formula C16H18O6S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
PubChem CID54380954
Molecular FormulaC16H18O6S2
Molecular Weight370.45 g/mol
Exact Mass370.05
IUPAC Name1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O6S2/c1-12-4-8-15(9-5-12)23(17,18)21-14(3)22-24(19,20)16-10-6-13(2)7-11-16/h4-11,14H,1-3H3
InChIKeyUZVWXXJPPINTNL-UHFFFAOYSA-N
XLogP2.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
1-cyclohexyloxyethyl 4-methylbenzenesulfonate
CID 20505092
1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 87666651
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 171617041
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate (CID 54380954) is 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate?
The InChIKey is UZVWXXJPPINTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S2/c1-12-4-8-15(9-5-12)23(17,18)21-14(3)22-24(19,20)16-10-6-13(2)7-11-16/h4-11,14H,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate?
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate has a molecular weight of 370.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54380954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).