(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol

C13H17NO5S — CID 15727077

IUPAC(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol
SMILESC[C@H](O)/C=C/[C@@H](C)C([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-10(8-9-11(2)15)13(14(16)17)20(18,19)12-6-4-3-5-7-12/h3-11,13,15H,1-2H3/b9-8+/t10-,11+,13?/m1/s1
InChIKeyBOVOVROGWBXEJI-PZKMBJDNSA-N
MW299.35 g/mol
LogP1.64
Rot. Bonds6

About (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol

(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol (PubChem CID 15727077) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol.

Molecular Properties

Compound Name(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol
PubChem CID15727077
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol
SMILESC[C@H](O)/C=C/[C@@H](C)C([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-10(8-9-11(2)15)13(14(16)17)20(18,19)12-6-4-3-5-7-12/h3-11,13,15H,1-2H3/b9-8+/t10-,11+,13?/m1/s1
InChIKeyBOVOVROGWBXEJI-PZKMBJDNSA-N
XLogP1.64
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
[(E,1S)-1-(benzenesulfonyl)-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 102182707
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene
CID 134984524
[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
1-(benzenesulfonyl)-1-chloropropan-2-ol
CID 70438780
2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid
CID 58962100
1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene
CID 122377377
(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
CID 100987335

Frequently Asked Questions

What is the IUPAC name of (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol?
The IUPAC name of (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol (CID 15727077) is (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol.
What is the SMILES notation for (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol?
The canonical SMILES for (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol is C[C@H](O)/C=C/[C@@H](C)C([N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol?
The InChIKey is BOVOVROGWBXEJI-PZKMBJDNSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10(8-9-11(2)15)13(14(16)17)20(18,19)12-6-4-3-5-7-12/h3-11,13,15H,1-2H3/b9-8+/t10-,11+,13?/m1/s1.
What are the key properties of (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol?
(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol has a molecular weight of 299.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol is sourced from PubChem (CID 15727077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).