4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid

C22H29NO10S — CID 170347794

IUPAC4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid
SMILESCOc1cc(OCCOCCOCCOCCCc2ccc(S(=O)(=O)O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H29NO10S/c1-29-22-17-19(6-9-21(22)23(24)25)33-16-15-32-14-13-31-12-11-30-10-2-3-18-4-7-20(8-5-18)34(26,27)28/h4-9,17H,2-3,10-16H2,1H3,(H,26,27,28)
InChIKeyPTIYZBCMBJVBJE-UHFFFAOYSA-N
MW499.54 g/mol
LogP2.91
Rot. Bonds17

About 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid

4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid (PubChem CID 170347794) has the molecular formula C22H29NO10S and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid
PubChem CID170347794
Molecular FormulaC22H29NO10S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC Name4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid
SMILESCOc1cc(OCCOCCOCCOCCCc2ccc(S(=O)(=O)O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H29NO10S/c1-29-22-17-19(6-9-21(22)23(24)25)33-16-15-32-14-13-31-12-11-30-10-2-3-18-4-7-20(8-5-18)34(26,27)28/h4-9,17H,2-3,10-16H2,1H3,(H,26,27,28)
InChIKeyPTIYZBCMBJVBJE-UHFFFAOYSA-N
XLogP2.91
TPSA143.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170335133
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
2-[2-(4-methoxy-3-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103202309
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
4-[2-(2-chloroethoxy)ethoxy]-1-methoxy-2-nitrobenzene
CID 103201593
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpyrrolidine
CID 146453469
1-[2-(3-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-one
CID 58748572
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenylethyl)acetamide
CID 48845561

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid?
The IUPAC name of 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid (CID 170347794) is 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid?
The canonical SMILES for 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid is COc1cc(OCCOCCOCCOCCCc2ccc(S(=O)(=O)O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid?
The InChIKey is PTIYZBCMBJVBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO10S/c1-29-22-17-19(6-9-21(22)23(24)25)33-16-15-32-14-13-31-12-11-30-10-2-3-18-4-7-20(8-5-18)34(26,27)28/h4-9,17H,2-3,10-16H2,1H3,(H,26,27,28).
What are the key properties of 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid?
4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid has a molecular weight of 499.54 g/mol, XLogP of 2.91, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid is sourced from PubChem (CID 170347794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).