[4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate

C20H21NO5S — CID 135051876

IUPAC[4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate
SMILESCC(C)(C)C#CC(OS(C)(=O)=O)(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21NO5S/c1-19(2,3)13-14-20(26-27(4,24)25,16-9-6-5-7-10-16)17-11-8-12-18(15-17)21(22)23/h5-12,15H,1-4H3
InChIKeyAYXBJAGVYQFRJX-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.86
Rot. Bonds5

About [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate

[4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate (PubChem CID 135051876) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate.

Molecular Properties

Compound Name[4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate
PubChem CID135051876
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate
SMILESCC(C)(C)C#CC(OS(C)(=O)=O)(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21NO5S/c1-19(2,3)13-14-20(26-27(4,24)25,16-9-6-5-7-10-16)17-11-8-12-18(15-17)21(22)23/h5-12,15H,1-4H3
InChIKeyAYXBJAGVYQFRJX-UHFFFAOYSA-N
XLogP3.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2936242
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1-(3-nitrophenoxy)-2-phenylpropan-2-ol
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2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate
CID 174367935
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
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CID 23233412
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
CID 174796132
CID 174796132
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate?
The IUPAC name of [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate (CID 135051876) is [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate.
What is the SMILES notation for [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate?
The canonical SMILES for [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate is CC(C)(C)C#CC(OS(C)(=O)=O)(c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate?
The InChIKey is AYXBJAGVYQFRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-19(2,3)13-14-20(26-27(4,24)25,16-9-6-5-7-10-16)17-11-8-12-18(15-17)21(22)23/h5-12,15H,1-4H3.
What are the key properties of [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate?
[4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate has a molecular weight of 387.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-1-(3-nitrophenyl)-1-phenylpent-2-ynyl] methanesulfonate is sourced from PubChem (CID 135051876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).