(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid

C17H22O5S — CID 11638637

IUPAC(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C17H22O5S/c18-17(19)16(11-12-7-9-22-10-8-12)13-1-3-14(4-2-13)23(20,21)15-5-6-15/h1-4,12,15-16H,5-11H2,(H,18,19)/t16-/m1/s1
InChIKeyIMDSBCGXPMSCCM-MRXNPFEDSA-N
MW338.43 g/mol
LogP2.61
Rot. Bonds6

About (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid

(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid (PubChem CID 11638637) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
PubChem CID11638637
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C17H22O5S/c18-17(19)16(11-12-7-9-22-10-8-12)13-1-3-14(4-2-13)23(20,21)15-5-6-15/h1-4,12,15-16H,5-11H2,(H,18,19)/t16-/m1/s1
InChIKeyIMDSBCGXPMSCCM-MRXNPFEDSA-N
XLogP2.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid (CID 11638637) is (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid is O=C(O)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The InChIKey is IMDSBCGXPMSCCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22O5S/c18-17(19)16(11-12-7-9-22-10-8-12)13-1-3-14(4-2-13)23(20,21)15-5-6-15/h1-4,12,15-16H,5-11H2,(H,18,19)/t16-/m1/s1.
What are the key properties of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid has a molecular weight of 338.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 11638637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).