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

C16H17NO5S — CID 88738798

IUPAC2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
SMILESO=C(O)CNc1ccc(OS(=O)(=O)CCc2ccccc2)cc1
InChIInChI=1S/C16H17NO5S/c18-16(19)12-17-14-6-8-15(9-7-14)22-23(20,21)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2,(H,18,19)
InChIKeySKPYLPWWQOFQJY-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.13
Rot. Bonds8

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

2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid (PubChem CID 88738798) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
PubChem CID88738798
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
SMILESO=C(O)CNc1ccc(OS(=O)(=O)CCc2ccccc2)cc1
InChIInChI=1S/C16H17NO5S/c18-16(19)12-17-14-6-8-15(9-7-14)22-23(20,21)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2,(H,18,19)
InChIKeySKPYLPWWQOFQJY-UHFFFAOYSA-N
XLogP2.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.13
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-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
[4-(hydrazinecarbonyl)phenyl] 2-phenylethanesulfonate
CID 3678655
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid
CID 54383821
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626
2-anilinoacetic acid;hydrazine
CID 67393863
diphenyl ethane-1,2-disulfonate
CID 4219954
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid?
The IUPAC name of 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid (CID 88738798) is 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid.
What is the SMILES notation for 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid?
The canonical SMILES for 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid is O=C(O)CNc1ccc(OS(=O)(=O)CCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid?
The InChIKey is SKPYLPWWQOFQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c18-16(19)12-17-14-6-8-15(9-7-14)22-23(20,21)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2,(H,18,19).
What are the key properties of 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid?
2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid has a molecular weight of 335.38 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid is sourced from PubChem (CID 88738798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).