(2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid

C17H18O5S — CID 10308726

IUPAC(2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid
SMILESCCc1ccccc1S(=O)(=O)Oc1ccc([C@@H](C)C(=O)O)cc1
InChIInChI=1S/C17H18O5S/c1-3-13-6-4-5-7-16(13)23(20,21)22-15-10-8-14(9-11-15)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyNIUKDXMDQOZDIP-GFCCVEGCSA-N
MW334.39 g/mol
LogP3.20
Rot. Bonds6

About (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid

(2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid (PubChem CID 10308726) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid
PubChem CID10308726
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid
SMILESCCc1ccccc1S(=O)(=O)Oc1ccc([C@@H](C)C(=O)O)cc1
InChIInChI=1S/C17H18O5S/c1-3-13-6-4-5-7-16(13)23(20,21)22-15-10-8-14(9-11-15)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyNIUKDXMDQOZDIP-GFCCVEGCSA-N
XLogP3.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic Acid
CID 9117491
2,3-Bis-(4-hydroxy-phenyl)-propionic acid methyl ester
CID 11011115
(+/-)-2-[2-(4''-Methoxy-biphenyl-4-sulfonyl)phenyl]propionic Acid
CID 44479703
(2R)-4-[4-(4-hydroxyphenyl)phenyl]-2-methyl-2-methylsulfonylbutanoic acid
CID 56950998
4-[4-(4-Acetylphenyl)sulfonyloxyphenyl]benzoic acid
CID 8901092
4-[4-(2-Methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid
CID 9117488
(S)-2-[4-[[(Trifluoromethyl)sulfonyl]oxy]phenyl]propanoic Acid
CID 9966020
(R)-2-[4-[[(trifluoromethyl)sulfonyl]oxy]phenyl]propanoic Acid
CID 10286273
2-(4-Methylsulfonyloxyphenyl)propanoic acid
CID 23034088
2-[4-(4-Methylphenyl)sulfonyloxyphenyl]propanoic acid
CID 23034514
2-(4-(Trifluoromethylsulfonyloxy)phenyl)propanoic acid
CID 25242137
2-(4-Propan-2-ylsulfonyloxyphenyl)propanoic acid
CID 44427711

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid?
The IUPAC name of (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid (CID 10308726) is (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid is CCc1ccccc1S(=O)(=O)Oc1ccc([C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid?
The InChIKey is NIUKDXMDQOZDIP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18O5S/c1-3-13-6-4-5-7-16(13)23(20,21)22-15-10-8-14(9-11-15)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid?
(2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid has a molecular weight of 334.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-ethylphenyl)sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 10308726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).