2-methylbenzenesulfonic acid;sulfur trioxide

C7H8O6S2 — CID 158380582

IUPAC2-methylbenzenesulfonic acid;sulfur trioxide
SMILESCc1ccccc1S(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C7H8O3S.O3S/c1-6-4-2-3-5-7(6)11(8,9)10;1-4(2)3/h2-5H,1H3,(H,8,9,10);
InChIKeyGVSVTMZJSAPZAI-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.24
Rot. Bonds1

About 2-methylbenzenesulfonic acid;sulfur trioxide

2-methylbenzenesulfonic acid;sulfur trioxide (PubChem CID 158380582) has the molecular formula C7H8O6S2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;sulfur trioxide
PubChem CID158380582
Molecular FormulaC7H8O6S2
Molecular Weight252.27 g/mol
Exact Mass251.98
IUPAC Name2-methylbenzenesulfonic acid;sulfur trioxide
SMILESCc1ccccc1S(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C7H8O3S.O3S/c1-6-4-2-3-5-7(6)11(8,9)10;1-4(2)3/h2-5H,1H3,(H,8,9,10);
InChIKeyGVSVTMZJSAPZAI-UHFFFAOYSA-N
XLogP0.24
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 6925
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CID 87469588
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acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;sulfur trioxide?
The IUPAC name of 2-methylbenzenesulfonic acid;sulfur trioxide (CID 158380582) is 2-methylbenzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 2-methylbenzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 2-methylbenzenesulfonic acid;sulfur trioxide is Cc1ccccc1S(=O)(=O)O.O=S(=O)=O.
What is the InChIKey of 2-methylbenzenesulfonic acid;sulfur trioxide?
The InChIKey is GVSVTMZJSAPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.O3S/c1-6-4-2-3-5-7(6)11(8,9)10;1-4(2)3/h2-5H,1H3,(H,8,9,10);.
What are the key properties of 2-methylbenzenesulfonic acid;sulfur trioxide?
2-methylbenzenesulfonic acid;sulfur trioxide has a molecular weight of 252.27 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 158380582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).