carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene

C16H14FeO6S — CID 11811206

IUPACcarbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
SMILESCOC1C=CC=C(S(=O)(=O)c2ccccc2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H14O3S.3CO.Fe/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12;3*1-2;/h2-9,11H,10H2,1H3;;;;
InChIKeyIFDMKVQZICIBML-UHFFFAOYSA-N
MW390.19 g/mol
LogP2.20
Rot. Bonds3

About carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene

carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene (PubChem CID 11811206) has the molecular formula C16H14FeO6S and a molecular weight of 390.19 g/mol. Its IUPAC name is carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene.

Molecular Properties

Compound Namecarbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
PubChem CID11811206
Molecular FormulaC16H14FeO6S
Molecular Weight390.19 g/mol
Exact Mass389.99
IUPAC Namecarbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
SMILESCOC1C=CC=C(S(=O)(=O)c2ccccc2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H14O3S.3CO.Fe/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12;3*1-2;/h2-9,11H,10H2,1H3;;;;
InChIKeyIFDMKVQZICIBML-UHFFFAOYSA-N
XLogP2.20
TPSA103.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid
CID 10891180
1-(benzenesulfonyl)cyclohepta-1,3,5-triene
CID 15499467
2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene
CID 22298015
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate
CID 14108399
benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
CID 157418553
(5-tert-butylcyclohexen-1-yl)sulfonylbenzene
CID 10826479
(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
CID 11014022
3-(benzenesulfonyl)cyclopent-2-en-1-one
CID 12553274
(2R,6R)-1-(benzenesulfonyl)-2-methoxy-6-phenylpiperidin-4-one
CID 132572092
[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 101044433
benzenesulfonylbenzene;ethane;methanol
CID 123145310

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene?
The IUPAC name of carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene (CID 11811206) is carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene.
What is the SMILES notation for carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene?
The canonical SMILES for carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene is COC1C=CC=C(S(=O)(=O)c2ccccc2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene?
The InChIKey is IFDMKVQZICIBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S.3CO.Fe/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12;3*1-2;/h2-9,11H,10H2,1H3;;;;.
What are the key properties of carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene?
carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene has a molecular weight of 390.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene is sourced from PubChem (CID 11811206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).