2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid

C16H17NO5S — CID 54383821

IUPAC2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid
SMILESCC(c1ccccc1)S(=O)(=O)Oc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-12(13-5-3-2-4-6-13)23(20,21)22-15-9-7-14(8-10-15)17-11-16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19)
InChIKeyVBVBEGPONKZACB-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.65
Rot. Bonds7

About 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid

2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid (PubChem CID 54383821) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid
PubChem CID54383821
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid
SMILESCC(c1ccccc1)S(=O)(=O)Oc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-12(13-5-3-2-4-6-13)23(20,21)22-15-9-7-14(8-10-15)17-11-16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19)
InChIKeyVBVBEGPONKZACB-UHFFFAOYSA-N
XLogP2.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
CID 154975491
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
CID 88738798
2-anilinoacetic acid;hydrazine
CID 67393863
2-(4-propoxyanilino)acetic acid
CID 15310375
2-anilino-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119693477
potassium;sodium;2-anilinoacetic acid;hydride
CID 174390322
2-(4-butoxyanilino)-N-(1-phenylethyl)acetamide
CID 54820323
2-anilino-N-(1-phenylethyl)acetamide
CID 54810260
2-(4-propan-2-ylsulfanylanilino)acetic acid
CID 82494664
2-(4-pentoxyanilino)acetic acid
CID 15310380
2-anilinoacetic acid;formic acid
CID 174518720

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid?
The IUPAC name of 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid (CID 54383821) is 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid.
What is the SMILES notation for 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid?
The canonical SMILES for 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid is CC(c1ccccc1)S(=O)(=O)Oc1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid?
The InChIKey is VBVBEGPONKZACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-12(13-5-3-2-4-6-13)23(20,21)22-15-9-7-14(8-10-15)17-11-16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19).
What are the key properties of 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid?
2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid has a molecular weight of 335.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid is sourced from PubChem (CID 54383821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).