2-methylsulfonyloxybenzenesulfonic acid

C7H8O6S2 — CID 14317974

IUPAC2-methylsulfonyloxybenzenesulfonic acid
SMILESCS(=O)(=O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O6S2/c1-14(8,9)13-6-4-2-3-5-7(6)15(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKeyRTHWTISCLQFNGE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.27
Rot. Bonds3

About 2-methylsulfonyloxybenzenesulfonic acid

2-methylsulfonyloxybenzenesulfonic acid (PubChem CID 14317974) has the molecular formula C7H8O6S2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-methylsulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2-methylsulfonyloxybenzenesulfonic acid
PubChem CID14317974
Molecular FormulaC7H8O6S2
Molecular Weight252.27 g/mol
Exact Mass251.98
IUPAC Name2-methylsulfonyloxybenzenesulfonic acid
SMILESCS(=O)(=O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O6S2/c1-14(8,9)13-6-4-2-3-5-7(6)15(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKeyRTHWTISCLQFNGE-UHFFFAOYSA-N
XLogP0.27
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxyphenyl) methanesulfonate
CID 13248339
6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
CID 10092132
sodium;hydride;2-(2-sulfophenoxy)benzenesulfonic acid
CID 175093945
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
CID 174951695
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
2-carboxyoxybenzenesulfonic acid
CID 18950115
azane;2-phenoxybenzenesulfonic acid
CID 173031156
2-butoxybenzenesulfonic acid
CID 22564598
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
CID 87179343
potassium;2-formyloxybenzenesulfonic acid;hydride
CID 174717304

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyloxybenzenesulfonic acid?
The IUPAC name of 2-methylsulfonyloxybenzenesulfonic acid (CID 14317974) is 2-methylsulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2-methylsulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2-methylsulfonyloxybenzenesulfonic acid is CS(=O)(=O)Oc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-methylsulfonyloxybenzenesulfonic acid?
The InChIKey is RTHWTISCLQFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6S2/c1-14(8,9)13-6-4-2-3-5-7(6)15(10,11)12/h2-5H,1H3,(H,10,11,12).
What are the key properties of 2-methylsulfonyloxybenzenesulfonic acid?
2-methylsulfonyloxybenzenesulfonic acid has a molecular weight of 252.27 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 14317974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).