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

C27H23NO6S — CID 68693134

IUPAC2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCOc1ccc(N(c2ccc(-c3ccccc3)cc2)S(=O)O)cc1
InChIInChI=1S/C27H23NO6S/c29-27(30)25-8-4-5-9-26(25)34-19-18-33-24-16-14-23(15-17-24)28(35(31)32)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-17H,18-19H2,(H,29,30)(H,31,32)
InChIKeyFHXGCZWVVDMTFT-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.78
Rot. Bonds10

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

2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid (PubChem CID 68693134) has the molecular formula C27H23NO6S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
PubChem CID68693134
Molecular FormulaC27H23NO6S
Molecular Weight489.55 g/mol
Exact Mass489.12
IUPAC Name2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCOc1ccc(N(c2ccc(-c3ccccc3)cc2)S(=O)O)cc1
InChIInChI=1S/C27H23NO6S/c29-27(30)25-8-4-5-9-26(25)34-19-18-33-24-16-14-23(15-17-24)28(35(31)32)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-17H,18-19H2,(H,29,30)(H,31,32)
InChIKeyFHXGCZWVVDMTFT-UHFFFAOYSA-N
XLogP5.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.78
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

2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
CID 68689223
1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene
CID 68692554
2-[2-(3,5-difluorophenoxy)ethoxy]benzoic acid
CID 62785009
2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid
CID 22681637
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-propanoyloxyethoxy)benzoic acid
CID 141005328
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid (CID 68693134) is 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCOc1ccc(N(c2ccc(-c3ccccc3)cc2)S(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid?
The InChIKey is FHXGCZWVVDMTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6S/c29-27(30)25-8-4-5-9-26(25)34-19-18-33-24-16-14-23(15-17-24)28(35(31)32)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-17H,18-19H2,(H,29,30)(H,31,32).
What are the key properties of 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid?
2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid has a molecular weight of 489.55 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68693134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).