azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate

C18H18MnNO7S+ — CID 134887011

IUPACazanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=CC=C[C@H]1C)S(=O)(=O)c1ccccc1.N#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C16H18O4S.2CO.Mn.NO/c1-12-8-6-7-11-14(12)15(16(17)20-2)21(18,19)13-9-4-3-5-10-13;2*1-2;;1-2/h3-12,14-15H,1-2H3;;;;/q;;;;+1/t12-,14+,15?;;;;/m1..../s1
InChIKeySFYQBSUPJKLGPU-CJNXFNQWSA-N
MW447.35 g/mol
LogP2.20
Rot. Bonds4

About azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate

azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate (PubChem CID 134887011) has the molecular formula C18H18MnNO7S+ and a molecular weight of 447.35 g/mol. Its IUPAC name is azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Nameazanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
PubChem CID134887011
Molecular FormulaC18H18MnNO7S+
Molecular Weight447.35 g/mol
Exact Mass447.02
IUPAC Nameazanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=CC=C[C@H]1C)S(=O)(=O)c1ccccc1.N#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C16H18O4S.2CO.Mn.NO/c1-12-8-6-7-11-14(12)15(16(17)20-2)21(18,19)13-9-4-3-5-10-13;2*1-2;;1-2/h3-12,14-15H,1-2H3;;;;/q;;;;+1/t12-,14+,15?;;;;/m1..../s1
InChIKeySFYQBSUPJKLGPU-CJNXFNQWSA-N
XLogP2.20
TPSA143.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate 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

methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate
CID 11221899
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate
CID 11124578
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
CID 23726701
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
CID 164520990
3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
CID 20771567
methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
CID 70080026
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
CID 139815316
2-(benzenesulfonyl)-2-(methylamino)acetic acid
CID 117037879

Frequently Asked Questions

What is the IUPAC name of azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate (CID 134887011) is azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate is COC(=O)C([C@H]1C=CC=C[C@H]1C)S(=O)(=O)c1ccccc1.N#[O+].[C-]#[O+].[C-]#[O+].[Mn].
What is the InChIKey of azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is SFYQBSUPJKLGPU-CJNXFNQWSA-N. The full InChI is InChI=1S/C16H18O4S.2CO.Mn.NO/c1-12-8-6-7-11-14(12)15(16(17)20-2)21(18,19)13-9-4-3-5-10-13;2*1-2;;1-2/h3-12,14-15H,1-2H3;;;;/q;;;;+1/t12-,14+,15?;;;;/m1..../s1.
What are the key properties of azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate?
azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 447.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 134887011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).