(2-methylphenyl) 4-methylsulfonylbenzenesulfonate

C14H14O5S2 — CID 39977497

IUPAC(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H14O5S2/c1-11-5-3-4-6-14(11)19-21(17,18)13-9-7-12(8-10-13)20(2,15)16/h3-10H,1-2H3
InChIKeyGWLGARUHQDZZMY-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.17
Rot. Bonds4

About (2-methylphenyl) 4-methylsulfonylbenzenesulfonate

(2-methylphenyl) 4-methylsulfonylbenzenesulfonate (PubChem CID 39977497) has the molecular formula C14H14O5S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2-methylphenyl) 4-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
PubChem CID39977497
Molecular FormulaC14H14O5S2
Molecular Weight326.40 g/mol
Exact Mass326.03
IUPAC Name(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H14O5S2/c1-11-5-3-4-6-14(11)19-21(17,18)13-9-7-12(8-10-13)20(2,15)16/h3-10H,1-2H3
InChIKeyGWLGARUHQDZZMY-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

(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
trimethyl-(2-methylphenoxy)sulfonylazanium
CID 123893874
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(2-methylphenyl) 2,5-diaminobenzenesulfonate
CID 148945769
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094
(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 26946427
[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126218820
N,N-dimethylmethanamine;(2-methylphenoxy) benzenesulfonate
CID 87854358

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 4-methylsulfonylbenzenesulfonate?
The IUPAC name of (2-methylphenyl) 4-methylsulfonylbenzenesulfonate (CID 39977497) is (2-methylphenyl) 4-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (2-methylphenyl) 4-methylsulfonylbenzenesulfonate?
The canonical SMILES for (2-methylphenyl) 4-methylsulfonylbenzenesulfonate is Cc1ccccc1OS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2-methylphenyl) 4-methylsulfonylbenzenesulfonate?
The InChIKey is GWLGARUHQDZZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S2/c1-11-5-3-4-6-14(11)19-21(17,18)13-9-7-12(8-10-13)20(2,15)16/h3-10H,1-2H3.
What are the key properties of (2-methylphenyl) 4-methylsulfonylbenzenesulfonate?
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate 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 (2-methylphenyl) 4-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 39977497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).