(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol

C13H19NO6S — CID 106726363

IUPAC(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
SMILESCC(C)S(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1[C@@H](C)O
InChIInChI=1S/C13H19NO6S/c1-9(2)21(18,19)7-6-20-13-5-4-11(14(16)17)8-12(13)10(3)15/h4-5,8-10,15H,6-7H2,1-3H3/t10-/m1/s1
InChIKeyULIRWHZOMSZAEW-SNVBAGLBSA-N
MW317.36 g/mol
LogP1.85
Rot. Bonds7

About (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol

(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol (PubChem CID 106726363) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
PubChem CID106726363
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
SMILESCC(C)S(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1[C@@H](C)O
InChIInChI=1S/C13H19NO6S/c1-9(2)21(18,19)7-6-20-13-5-4-11(14(16)17)8-12(13)10(3)15/h4-5,8-10,15H,6-7H2,1-3H3/t10-/m1/s1
InChIKeyULIRWHZOMSZAEW-SNVBAGLBSA-N
XLogP1.85
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
CID 104929606
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 104890123
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylacetamide
CID 116541811
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
N-cyclopropyl-3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890101
(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol
CID 104890022

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol (CID 106726363) is (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol is CC(C)S(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1[C@@H](C)O.
What is the InChIKey of (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol?
The InChIKey is ULIRWHZOMSZAEW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9(2)21(18,19)7-6-20-13-5-4-11(14(16)17)8-12(13)10(3)15/h4-5,8-10,15H,6-7H2,1-3H3/t10-/m1/s1.
What are the key properties of (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol?
(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol has a molecular weight of 317.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol is sourced from PubChem (CID 106726363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).