(1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol

C16H16N2O8S — CID 135065531

IUPAC(1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)CS(=O)(=O)C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O8S/c19-15(11-1-5-13(6-2-11)17(21)22)9-27(25,26)10-16(20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2/t15-,16-/m1/s1
InChIKeyMKVZBWHQISBPHT-HZPDHXFCSA-N
MW396.38 g/mol
LogP1.68
Rot. Bonds8

About (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol

(1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol (PubChem CID 135065531) has the molecular formula C16H16N2O8S and a molecular weight of 396.38 g/mol. Its IUPAC name is (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol
PubChem CID135065531
Molecular FormulaC16H16N2O8S
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Name(1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)CS(=O)(=O)C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O8S/c19-15(11-1-5-13(6-2-11)17(21)22)9-27(25,26)10-16(20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2/t15-,16-/m1/s1
InChIKeyMKVZBWHQISBPHT-HZPDHXFCSA-N
XLogP1.68
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecane-1-sulfonamide
CID 71456552
N-[(4-nitrophenyl)methoxy]-1-phenylmethanesulfonamide
CID 177643117
1-[2-Methoxy-2-(4-nitrophenyl)ethyl]sulfonyl-4-methylbenzene
CID 13873808
(r)-1-(4-Nitrophenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 87403684
(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-(4-nitrophenyl)methanol
CID 45276054
1-(4-Fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 134849097
Dinitrobenzhydrol
CID 12768612
(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diyl dimethanesulfonate
CID 58032014
CID 59617000
CID 59617000
(1S,3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methyl-1-phenylbutan-1-ol
CID 58562962
1,2-Bis(4-nitrophenyl)-1-ethanol
CID 5090796
(1S,2R,5S,6R)-2,5-bis(ethenyl)-1,6-bis(4-nitrophenyl)hexane-1,6-diol
CID 10001697

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol?
The IUPAC name of (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol (CID 135065531) is (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol?
The canonical SMILES for (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc([C@H](O)CS(=O)(=O)C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol?
The InChIKey is MKVZBWHQISBPHT-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H16N2O8S/c19-15(11-1-5-13(6-2-11)17(21)22)9-27(25,26)10-16(20)12-3-7-14(8-4-12)18(23)24/h1-8,15-16,19-20H,9-10H2/t15-,16-/m1/s1.
What are the key properties of (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol?
(1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol has a molecular weight of 396.38 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfonyl-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 135065531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).