1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene

C10H11NO5S — CID 167046153

IUPAC1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene
SMILESC=C(CS(C)(=O)=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5S/c1-8(7-17(2,14)15)16-10-5-3-9(4-6-10)11(12)13/h3-6H,1,7H2,2H3
InChIKeyNFYBOVPQTZISDF-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.53
Rot. Bonds5

About 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene

1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene (PubChem CID 167046153) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene
PubChem CID167046153
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene
SMILESC=C(CS(C)(=O)=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5S/c1-8(7-17(2,14)15)16-10-5-3-9(4-6-10)11(12)13/h3-6H,1,7H2,2H3
InChIKeyNFYBOVPQTZISDF-UHFFFAOYSA-N
XLogP1.53
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
CID 102550829
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium (4-nitrophenyl) carbonate
CID 172808838
CID 174317395
CID 174317395
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
4-nitrobenzenesulfonic acid
CID 160847002

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene?
The IUPAC name of 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene (CID 167046153) is 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene.
What is the SMILES notation for 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene?
The canonical SMILES for 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene is C=C(CS(C)(=O)=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene?
The InChIKey is NFYBOVPQTZISDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-8(7-17(2,14)15)16-10-5-3-9(4-6-10)11(12)13/h3-6H,1,7H2,2H3.
What are the key properties of 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene?
1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene has a molecular weight of 257.27 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylprop-1-en-2-yloxy)-4-nitrobenzene is sourced from PubChem (CID 167046153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).