1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate

C12H15O4S- — CID 57316693

IUPAC1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate
SMILESCC(C(=O)O)C(CCc1ccccc1)S(=O)[O-]
InChIInChI=1S/C12H16O4S/c1-9(12(13)14)11(17(15)16)8-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyUEWCDKQKUGEXSU-UHFFFAOYSA-M
MW255.31 g/mol
LogP1.59
Rot. Bonds6

About 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate

1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate (PubChem CID 57316693) has the molecular formula C12H15O4S- and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate.

Molecular Properties

Compound Name1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate
PubChem CID57316693
Molecular FormulaC12H15O4S-
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate
SMILESCC(C(=O)O)C(CCc1ccccc1)S(=O)[O-]
InChIInChI=1S/C12H16O4S/c1-9(12(13)14)11(17(15)16)8-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyUEWCDKQKUGEXSU-UHFFFAOYSA-M
XLogP1.59
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-phenylbutanoic acid
CID 66896591
4-phenyl-2-propan-2-ylsulfinylbutanoic acid
CID 123112541
2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
CID 21277688
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
5-hydroxy-7-phenylheptane-3-sulfinate
CID 174656358
2-methyl-3-(2-phenylethylamino)butanoic acid
CID 79391507
2-(2-phenylethyl)propanedioate
CID 21465102
3-phosphorosobutylbenzene
CID 165430186
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate?
The IUPAC name of 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate (CID 57316693) is 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate.
What is the SMILES notation for 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate?
The canonical SMILES for 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate is CC(C(=O)O)C(CCc1ccccc1)S(=O)[O-].
What is the InChIKey of 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate?
The InChIKey is UEWCDKQKUGEXSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O4S/c1-9(12(13)14)11(17(15)16)8-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate?
1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate has a molecular weight of 255.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate is sourced from PubChem (CID 57316693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).