4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid

C22H21NO6S — CID 54250419

IUPAC4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H21NO6S/c1-16-7-12-22(30(26,27)28)19(13-16)10-8-17-9-11-21(20(14-17)23(24)25)29-15-18-5-3-2-4-6-18/h2-7,9,11-14H,8,10,15H2,1H3,(H,26,27,28)
InChIKeyQWIQQEDGXAIEDW-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.51
Rot. Bonds8

About 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid

4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid (PubChem CID 54250419) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
PubChem CID54250419
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H21NO6S/c1-16-7-12-22(30(26,27)28)19(13-16)10-8-17-9-11-21(20(14-17)23(24)25)29-15-18-5-3-2-4-6-18/h2-7,9,11-14H,8,10,15H2,1H3,(H,26,27,28)
InChIKeyQWIQQEDGXAIEDW-UHFFFAOYSA-N
XLogP4.51
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783
2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
CID 87145800
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 63535168
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid (CID 54250419) is 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid?
The InChIKey is QWIQQEDGXAIEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-16-7-12-22(30(26,27)28)19(13-16)10-8-17-9-11-21(20(14-17)23(24)25)29-15-18-5-3-2-4-6-18/h2-7,9,11-14H,8,10,15H2,1H3,(H,26,27,28).
What are the key properties of 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid?
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid has a molecular weight of 427.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid is sourced from PubChem (CID 54250419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).