[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate

C17H15NO6S — CID 102182707

IUPAC[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15NO6S/c1-13(19)24-17(25(22,23)15-8-3-2-4-9-15)12-11-14-7-5-6-10-16(14)18(20)21/h2-12,17H,1H3/b12-11+/t17-/m0/s1
InChIKeyBORMCDKALCTBKE-FLVLSHQESA-N
MW361.38 g/mol
LogP2.97
Rot. Bonds6

About [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate

[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate (PubChem CID 102182707) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate
PubChem CID102182707
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15NO6S/c1-13(19)24-17(25(22,23)15-8-3-2-4-9-15)12-11-14-7-5-6-10-16(14)18(20)21/h2-12,17H,1H3/b12-11+/t17-/m0/s1
InChIKeyBORMCDKALCTBKE-FLVLSHQESA-N
XLogP2.97
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] 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

[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
CID 66627035
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
N-[(2-nitrophenyl)methylidene]benzenesulfonamide
CID 27877970
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
1-[3-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene
CID 173033126
1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene
CID 87211098
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate
CID 69156209

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate?
The IUPAC name of [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate (CID 102182707) is [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate.
What is the SMILES notation for [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate?
The canonical SMILES for [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate is CC(=O)O[C@H](/C=C/c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate?
The InChIKey is BORMCDKALCTBKE-FLVLSHQESA-N. The full InChI is InChI=1S/C17H15NO6S/c1-13(19)24-17(25(22,23)15-8-3-2-4-9-15)12-11-14-7-5-6-10-16(14)18(20)21/h2-12,17H,1H3/b12-11+/t17-/m0/s1.
What are the key properties of [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate?
[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate has a molecular weight of 361.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate is sourced from PubChem (CID 102182707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).