6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid

C12H17NO8S2 — CID 172701691

IUPAC6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)CCCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C12H17NO8S2/c14-13(15)11-5-7-12(8-6-11)21-23(19,20)10-4-2-1-3-9-22(16,17)18/h5-8H,1-4,9-10H2,(H,16,17,18)
InChIKeyDAVNPZHYUAZNKR-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.75
Rot. Bonds10

About 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid

6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid (PubChem CID 172701691) has the molecular formula C12H17NO8S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid
PubChem CID172701691
Molecular FormulaC12H17NO8S2
Molecular Weight367.40 g/mol
Exact Mass367.04
IUPAC Name6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)CCCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C12H17NO8S2/c14-13(15)11-5-7-12(8-6-11)21-23(19,20)10-4-2-1-3-9-22(16,17)18/h5-8H,1-4,9-10H2,(H,16,17,18)
InChIKeyDAVNPZHYUAZNKR-UHFFFAOYSA-N
XLogP1.75
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
methoxymethane;nitrobenzene;pentane-1-sulfonic acid
CID 174527051
2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid
CID 158050315
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid
CID 166506499
pentane-1,5-disulfonic acid;hydrate
CID 133062445
2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid
CID 87256026
(4-nitrophenyl) N-(2-chloroethyl)sulfamate
CID 15330060
4-nitrobenzenesulfonic acid
CID 160847002
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid?
The IUPAC name of 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid (CID 172701691) is 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid.
What is the SMILES notation for 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid?
The canonical SMILES for 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid is O=[N+]([O-])c1ccc(OS(=O)(=O)CCCCCCS(=O)(=O)O)cc1.
What is the InChIKey of 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid?
The InChIKey is DAVNPZHYUAZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO8S2/c14-13(15)11-5-7-12(8-6-11)21-23(19,20)10-4-2-1-3-9-22(16,17)18/h5-8H,1-4,9-10H2,(H,16,17,18).
What are the key properties of 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid?
6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid has a molecular weight of 367.40 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid is sourced from PubChem (CID 172701691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).