(125I)iodomethane;4-methylbenzenesulfonic acid

C8H11IO3S — CID 158752448

IUPAC(125I)iodomethane;4-methylbenzenesulfonic acid
SMILESC[125I].Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.CH3I/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5H,1H3,(H,8,9,10);1H3/i;2-2
InChIKeySQVRJHRGJSUHIM-BGVKGDKFSA-N
MW312.14 g/mol
LogP2.29
Rot. Bonds1

About (125I)iodomethane;4-methylbenzenesulfonic acid

(125I)iodomethane;4-methylbenzenesulfonic acid (PubChem CID 158752448) has the molecular formula C8H11IO3S and a molecular weight of 312.14 g/mol. Its IUPAC name is (125I)iodomethane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(125I)iodomethane;4-methylbenzenesulfonic acid
PubChem CID158752448
Molecular FormulaC8H11IO3S
Molecular Weight312.14 g/mol
Exact Mass311.95
IUPAC Name(125I)iodomethane;4-methylbenzenesulfonic acid
SMILESC[125I].Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.CH3I/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5H,1H3,(H,8,9,10);1H3/i;2-2
InChIKeySQVRJHRGJSUHIM-BGVKGDKFSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607

Frequently Asked Questions

What is the IUPAC name of (125I)iodomethane;4-methylbenzenesulfonic acid?
The IUPAC name of (125I)iodomethane;4-methylbenzenesulfonic acid (CID 158752448) is (125I)iodomethane;4-methylbenzenesulfonic acid.
What is the SMILES notation for (125I)iodomethane;4-methylbenzenesulfonic acid?
The canonical SMILES for (125I)iodomethane;4-methylbenzenesulfonic acid is C[125I].Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (125I)iodomethane;4-methylbenzenesulfonic acid?
The InChIKey is SQVRJHRGJSUHIM-BGVKGDKFSA-N. The full InChI is InChI=1S/C7H8O3S.CH3I/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5H,1H3,(H,8,9,10);1H3/i;2-2.
What are the key properties of (125I)iodomethane;4-methylbenzenesulfonic acid?
(125I)iodomethane;4-methylbenzenesulfonic acid has a molecular weight of 312.14 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (125I)iodomethane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158752448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).