3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid

C16H23NO7S — CID 170034710

IUPAC3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO7S/c1-2-3-4-5-6-7-14(18)15(16(19)20)25(23,24)13-10-8-12(9-11-13)17(21)22/h8-11,14-15,18H,2-7H2,1H3,(H,19,20)
InChIKeyJQFCCOYNPVKAIR-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.54
Rot. Bonds11

About 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid

3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid (PubChem CID 170034710) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid
PubChem CID170034710
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO7S/c1-2-3-4-5-6-7-14(18)15(16(19)20)25(23,24)13-10-8-12(9-11-13)17(21)22/h8-11,14-15,18H,2-7H2,1H3,(H,19,20)
InChIKeyJQFCCOYNPVKAIR-UHFFFAOYSA-N
XLogP2.54
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-nitrophenyl)heptanoic acid
CID 18177956
17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione
CID 22486335
1-(4-nitrophenyl)dodecylcarbamic acid
CID 170428309
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
[(1S,2S)-1-bis(phenylmethoxy)phosphoryl-2-hydroxyheptyl] 4-nitrobenzenesulfonate
CID 11071944
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid
CID 23047733
2-(3-nitrophenyl)heptanoic acid
CID 22640684
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid?
The IUPAC name of 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid (CID 170034710) is 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid.
What is the SMILES notation for 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid?
The canonical SMILES for 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid is CCCCCCCC(O)C(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid?
The InChIKey is JQFCCOYNPVKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-2-3-4-5-6-7-14(18)15(16(19)20)25(23,24)13-10-8-12(9-11-13)17(21)22/h8-11,14-15,18H,2-7H2,1H3,(H,19,20).
What are the key properties of 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid?
3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid has a molecular weight of 373.43 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid is sourced from PubChem (CID 170034710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).