[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene

C17H17NO4S — CID 134984524

IUPAC[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene
SMILESCCC(/C(=C\[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO4S/c1-2-17(23(21,22)15-11-7-4-8-12-15)16(13-18(19)20)14-9-5-3-6-10-14/h3-13,17H,2H2,1H3/b16-13-
InChIKeyCWTWXXQTISIMCG-SSZFMOIBSA-N
MW331.39 g/mol
LogP3.56
Rot. Bonds6

About [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene

[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene (PubChem CID 134984524) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene.

Molecular Properties

Compound Name[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene
PubChem CID134984524
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene
SMILESCCC(/C(=C\[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO4S/c1-2-17(23(21,22)15-11-7-4-8-12-15)16(13-18(19)20)14-9-5-3-6-10-14/h3-13,17H,2H2,1H3/b16-13-
InChIKeyCWTWXXQTISIMCG-SSZFMOIBSA-N
XLogP3.56
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-1-nitrobut-1-en-2-yl)benzene
CID 67236691
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
2-methylpropanoyl 2-(benzenesulfonyl)butanoate
CID 174779709
(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol
CID 15727077
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
4-(1-nitroethylsulfonyl)benzoic acid
CID 174728476
[(Z)-1-methoxy-2-nitroethenyl]benzene
CID 134895060
2-(phenylsulfonimidoyl)butanoic acid
CID 86629473
[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene
CID 71712705
1-methylsulfanylpropylsulfonylbenzene
CID 10680987

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene?
The IUPAC name of [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene (CID 134984524) is [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene.
What is the SMILES notation for [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene?
The canonical SMILES for [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene is CCC(/C(=C\[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene?
The InChIKey is CWTWXXQTISIMCG-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-2-17(23(21,22)15-11-7-4-8-12-15)16(13-18(19)20)14-9-5-3-6-10-14/h3-13,17H,2H2,1H3/b16-13-.
What are the key properties of [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene?
[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene has a molecular weight of 331.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene is sourced from PubChem (CID 134984524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).