1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid

C14H15IO3S — CID 175078535

IUPAC1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid
SMILESCc1ccc(I)cc1.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H7I.C7H8O3S/c1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyGQQUEOAJQXXABF-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.84
Rot. Bonds1

About 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid

1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid (PubChem CID 175078535) has the molecular formula C14H15IO3S and a molecular weight of 390.24 g/mol. Its IUPAC name is 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid
PubChem CID175078535
Molecular FormulaC14H15IO3S
Molecular Weight390.24 g/mol
Exact Mass389.98
IUPAC Name1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid
SMILESCc1ccc(I)cc1.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H7I.C7H8O3S/c1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyGQQUEOAJQXXABF-UHFFFAOYSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.84
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

2-methylbenzenesulfonic acid
CID 6925
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
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

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid?
The IUPAC name of 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid (CID 175078535) is 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid.
What is the SMILES notation for 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid?
The canonical SMILES for 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid is Cc1ccc(I)cc1.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid?
The InChIKey is GQQUEOAJQXXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7I.C7H8O3S/c1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid?
1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid has a molecular weight of 390.24 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid is sourced from PubChem (CID 175078535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).