2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid

C18H24O5S — CID 21093929

IUPAC2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIInChI=1S/C18H24O5S/c19-18(20)17(12-13-8-10-23-11-9-13)14-4-6-16(7-5-14)24(21,22)15-2-1-3-15/h4-7,13,15,17H,1-3,8-12H2,(H,19,20)
InChIKeyUAHDKOITUXMTEL-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.00
Rot. Bonds6

About 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid

2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid (PubChem CID 21093929) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
PubChem CID21093929
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIInChI=1S/C18H24O5S/c19-18(20)17(12-13-8-10-23-11-9-13)14-4-6-16(7-5-14)24(21,22)15-2-1-3-15/h4-7,13,15,17H,1-3,8-12H2,(H,19,20)
InChIKeyUAHDKOITUXMTEL-UHFFFAOYSA-N
XLogP3.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The IUPAC name of 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid (CID 21093929) is 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid is O=C(O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1.
What is the InChIKey of 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The InChIKey is UAHDKOITUXMTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c19-18(20)17(12-13-8-10-23-11-9-13)14-4-6-16(7-5-14)24(21,22)15-2-1-3-15/h4-7,13,15,17H,1-3,8-12H2,(H,19,20).
What are the key properties of 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid has a molecular weight of 352.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 21093929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).