(4-methylsulfonylphenyl) 4-methylbenzenesulfonate

C14H14O5S2 — CID 20811037

IUPAC(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C14H14O5S2/c1-11-3-7-14(8-4-11)21(17,18)19-12-5-9-13(10-6-12)20(2,15)16/h3-10H,1-2H3
InChIKeyMNBQZKAXJLYFKR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.17
Rot. Bonds4

About (4-methylsulfonylphenyl) 4-methylbenzenesulfonate

(4-methylsulfonylphenyl) 4-methylbenzenesulfonate (PubChem CID 20811037) has the molecular formula C14H14O5S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4-methylsulfonylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
PubChem CID20811037
Molecular FormulaC14H14O5S2
Molecular Weight326.40 g/mol
Exact Mass326.03
IUPAC Name(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C14H14O5S2/c1-11-3-7-14(8-4-11)21(17,18)19-12-5-9-13(10-6-12)20(2,15)16/h3-10H,1-2H3
InChIKeyMNBQZKAXJLYFKR-UHFFFAOYSA-N
XLogP2.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
CID 167343884
(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
CID 31534432
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-methylsulfonylphenyl) 4-methylbenzenesulfonate (CID 20811037) is (4-methylsulfonylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-methylsulfonylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-methylsulfonylphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl) 4-methylbenzenesulfonate?
The InChIKey is MNBQZKAXJLYFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S2/c1-11-3-7-14(8-4-11)21(17,18)19-12-5-9-13(10-6-12)20(2,15)16/h3-10H,1-2H3.
What are the key properties of (4-methylsulfonylphenyl) 4-methylbenzenesulfonate?
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate has a molecular weight of 326.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 20811037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).