1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene

C13H14ClNO5S — CID 12836463

IUPAC1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene
SMILESCOC(C)C#CC(Cl)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14ClNO5S/c1-10(20-2)3-4-11(14)9-21(18,19)13-7-5-12(6-8-13)15(16)17/h5-8,10-11H,9H2,1-2H3
InChIKeyTULHOPLFQTWDST-UHFFFAOYSA-N
MW331.78 g/mol
LogP2.01
Rot. Bonds5

About 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene

1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene (PubChem CID 12836463) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene
PubChem CID12836463
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene
SMILESCOC(C)C#CC(Cl)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14ClNO5S/c1-10(20-2)3-4-11(14)9-21(18,19)13-7-5-12(6-8-13)15(16)17/h5-8,10-11H,9H2,1-2H3
InChIKeyTULHOPLFQTWDST-UHFFFAOYSA-N
XLogP2.01
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-methoxypent-3-ynyl)sulfonyl-4-nitrobenzene
CID 12836461
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476
1-(4-chloro-5-methoxyhexa-2,3-dienyl)sulfonyl-4-nitrobenzene
CID 12836451
1-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64646106
1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol
CID 113317940
4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2928740
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene?
The IUPAC name of 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene (CID 12836463) is 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene?
The canonical SMILES for 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene is COC(C)C#CC(Cl)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene?
The InChIKey is TULHOPLFQTWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-10(20-2)3-4-11(14)9-21(18,19)13-7-5-12(6-8-13)15(16)17/h5-8,10-11H,9H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene?
1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene has a molecular weight of 331.78 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene is sourced from PubChem (CID 12836463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).