1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron

C21H24FeO3S-6 — CID 87634267

IUPAC1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron
SMILESCCCC(OS(=O)(=O)c1ccc(C)cc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C16H19O3S.C5H5.Fe/c1-3-6-16(14-7-4-5-8-14)19-20(17,18)15-11-9-13(2)10-12-15;1-2-4-5-3-1;/h4-5,7-12,16H,3,6H2,1-2H3;1-5H;/q-1;-5;
InChIKeyMHLKKLMHELFBHJ-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.36
Rot. Bonds6

About 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron

1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron (PubChem CID 87634267) has the molecular formula C21H24FeO3S-6 and a molecular weight of 412.33 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron
PubChem CID87634267
Molecular FormulaC21H24FeO3S-6
Molecular Weight412.33 g/mol
Exact Mass412.08
IUPAC Name1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron
SMILESCCCC(OS(=O)(=O)c1ccc(C)cc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C16H19O3S.C5H5.Fe/c1-3-6-16(14-7-4-5-8-14)19-20(17,18)15-11-9-13(2)10-12-15;1-2-4-5-3-1;/h4-5,7-12,16H,3,6H2,1-2H3;1-5H;/q-1;-5;
InChIKeyMHLKKLMHELFBHJ-UHFFFAOYSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate
CID 134886469
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
pentan-2-yl benzenesulfonate
CID 89440209
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron?
The IUPAC name of 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron (CID 87634267) is 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron is CCCC(OS(=O)(=O)c1ccc(C)cc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron?
The InChIKey is MHLKKLMHELFBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O3S.C5H5.Fe/c1-3-6-16(14-7-4-5-8-14)19-20(17,18)15-11-9-13(2)10-12-15;1-2-4-5-3-1;/h4-5,7-12,16H,3,6H2,1-2H3;1-5H;/q-1;-5;.
What are the key properties of 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron?
1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron has a molecular weight of 412.33 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron is sourced from PubChem (CID 87634267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).