4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid

C22H21NO6S — CID 68689223

IUPAC4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
SMILESCc1cccc(N(c2ccc(OCCOc3ccc(C(=O)O)cc3)cc2)S(=O)O)c1
InChIInChI=1S/C22H21NO6S/c1-16-3-2-4-19(15-16)23(30(26)27)18-7-11-21(12-8-18)29-14-13-28-20-9-5-17(6-10-20)22(24)25/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyGCJHCIIVJYPZOT-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.43
Rot. Bonds9

About 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid

4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid (PubChem CID 68689223) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
PubChem CID68689223
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
SMILESCc1cccc(N(c2ccc(OCCOc3ccc(C(=O)O)cc3)cc2)S(=O)O)c1
InChIInChI=1S/C22H21NO6S/c1-16-3-2-4-19(15-16)23(30(26)27)18-7-11-21(12-8-18)29-14-13-28-20-9-5-17(6-10-20)22(24)25/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyGCJHCIIVJYPZOT-UHFFFAOYSA-N
XLogP4.43
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid
CID 123106935
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-[2-(3-hydroxy-N-methylanilino)ethoxy]benzoic acid
CID 107736710
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692437
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid (CID 68689223) is 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid is Cc1cccc(N(c2ccc(OCCOc3ccc(C(=O)O)cc3)cc2)S(=O)O)c1.
What is the InChIKey of 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid?
The InChIKey is GCJHCIIVJYPZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-16-3-2-4-19(15-16)23(30(26)27)18-7-11-21(12-8-18)29-14-13-28-20-9-5-17(6-10-20)22(24)25/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid?
4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid has a molecular weight of 427.48 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68689223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).