(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid

C15H20O4S — CID 134917165

IUPAC(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
SMILESCc1ccc([S@@](=O)[C@H](C(=O)O)[C@H]2CCC[C@@H](C)O2)cc1
InChIInChI=1S/C15H20O4S/c1-10-6-8-12(9-7-10)20(18)14(15(16)17)13-5-3-4-11(2)19-13/h6-9,11,13-14H,3-5H2,1-2H3,(H,16,17)/t11-,13-,14+,20-/m1/s1
InChIKeyREMTTXWGGRGZJR-PHDHYAMOSA-N
MW296.39 g/mol
LogP2.51
Rot. Bonds4

About (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid

(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid (PubChem CID 134917165) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
PubChem CID134917165
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
SMILESCc1ccc([S@@](=O)[C@H](C(=O)O)[C@H]2CCC[C@@H](C)O2)cc1
InChIInChI=1S/C15H20O4S/c1-10-6-8-12(9-7-10)20(18)14(15(16)17)13-5-3-4-11(2)19-13/h6-9,11,13-14H,3-5H2,1-2H3,(H,16,17)/t11-,13-,14+,20-/m1/s1
InChIKeyREMTTXWGGRGZJR-PHDHYAMOSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
2-[2-Fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid
CID 90344538
Tert-butyl 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoate
CID 156213025
6-Hydroxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
CID 156213425
6-Methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
CID 167254412
2-(p-Tolylsulfonyl)dodecanoic acid
CID 488152
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid?
The IUPAC name of (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid (CID 134917165) is (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid.
What is the SMILES notation for (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid?
The canonical SMILES for (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid is Cc1ccc([S@@](=O)[C@H](C(=O)O)[C@H]2CCC[C@@H](C)O2)cc1.
What is the InChIKey of (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid?
The InChIKey is REMTTXWGGRGZJR-PHDHYAMOSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10-6-8-12(9-7-10)20(18)14(15(16)17)13-5-3-4-11(2)19-13/h6-9,11,13-14H,3-5H2,1-2H3,(H,16,17)/t11-,13-,14+,20-/m1/s1.
What are the key properties of (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid?
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid has a molecular weight of 296.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid is sourced from PubChem (CID 134917165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).