2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol

C15H13NO5S — CID 10892528

IUPAC2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
SMILESC=C(C(O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO5S/c1-11(22(20,21)14-5-3-2-4-6-14)15(17)12-7-9-13(10-8-12)16(18)19/h2-10,15,17H,1H2
InChIKeyOASAVOWXTZIERN-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.62
Rot. Bonds5

About 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol

2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol (PubChem CID 10892528) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
PubChem CID10892528
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
SMILESC=C(C(O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO5S/c1-11(22(20,21)14-5-3-2-4-6-14)15(17)12-7-9-13(10-8-12)16(18)19/h2-10,15,17H,1H2
InChIKeyOASAVOWXTZIERN-UHFFFAOYSA-N
XLogP2.62
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
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'}

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Related Compounds

(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 102523169
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
CID 24895142
bis(4-nitrophenyl)methanol
CID 12768612
4-nitrobenzenesulfonic acid
CID 160847002
(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
CID 88716025
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol
CID 132966605
benzenesulfonyl 4-nitrobenzoate
CID 11197556

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol (CID 10892528) is 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol is C=C(C(O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol?
The InChIKey is OASAVOWXTZIERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-11(22(20,21)14-5-3-2-4-6-14)15(17)12-7-9-13(10-8-12)16(18)19/h2-10,15,17H,1H2.
What are the key properties of 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol?
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol has a molecular weight of 319.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol is sourced from PubChem (CID 10892528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).