2-methylbenzenesulfonic acid;hydroiodide

C7H9IO3S — CID 173271723

IUPAC2-methylbenzenesulfonic acid;hydroiodide
SMILESCc1ccccc1S(=O)(=O)O.I
InChIInChI=1S/C7H8O3S.HI/c1-6-4-2-3-5-7(6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H
InChIKeySPPFCTXFVLXRLA-UHFFFAOYSA-N
MW300.12 g/mol
LogP1.86
Rot. Bonds1

About 2-methylbenzenesulfonic acid;hydroiodide

2-methylbenzenesulfonic acid;hydroiodide (PubChem CID 173271723) has the molecular formula C7H9IO3S and a molecular weight of 300.12 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;hydroiodide.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;hydroiodide
PubChem CID173271723
Molecular FormulaC7H9IO3S
Molecular Weight300.12 g/mol
Exact Mass299.93
IUPAC Name2-methylbenzenesulfonic acid;hydroiodide
SMILESCc1ccccc1S(=O)(=O)O.I
InChIInChI=1S/C7H8O3S.HI/c1-6-4-2-3-5-7(6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H
InChIKeySPPFCTXFVLXRLA-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 174793165
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CID 174812849
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
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CID 175309354
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CID 144520468
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CID 174880191

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;hydroiodide?
The IUPAC name of 2-methylbenzenesulfonic acid;hydroiodide (CID 173271723) is 2-methylbenzenesulfonic acid;hydroiodide.
What is the SMILES notation for 2-methylbenzenesulfonic acid;hydroiodide?
The canonical SMILES for 2-methylbenzenesulfonic acid;hydroiodide is Cc1ccccc1S(=O)(=O)O.I.
What is the InChIKey of 2-methylbenzenesulfonic acid;hydroiodide?
The InChIKey is SPPFCTXFVLXRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.HI/c1-6-4-2-3-5-7(6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H.
What are the key properties of 2-methylbenzenesulfonic acid;hydroiodide?
2-methylbenzenesulfonic acid;hydroiodide has a molecular weight of 300.12 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;hydroiodide is sourced from PubChem (CID 173271723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).