methyl 2-hydroxy-2-phenylethanesulfinate

C9H12O3S — CID 24972496

IUPACmethyl 2-hydroxy-2-phenylethanesulfinate
SMILESCOS(=O)CC(O)c1ccccc1
InChIInChI=1S/C9H12O3S/c1-12-13(11)7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKeyJEOAKUGNLXDZDA-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-hydroxy-2-phenylethanesulfinate

methyl 2-hydroxy-2-phenylethanesulfinate (PubChem CID 24972496) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 2-hydroxy-2-phenylethanesulfinate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-phenylethanesulfinate
PubChem CID24972496
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namemethyl 2-hydroxy-2-phenylethanesulfinate
SMILESCOS(=O)CC(O)c1ccccc1
InChIInChI=1S/C9H12O3S/c1-12-13(11)7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKeyJEOAKUGNLXDZDA-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
benzene;2-methoxy-1-phenylethanol
CID 174622919
methyl (2R,3R)-2-deuterio-3-hydroxy-3-phenylpropanoate
CID 25241509
bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
1-phenyl-2-phosphanylethanol
CID 572080
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301
1-phenyl-2-trimethoxysilylethanol
CID 67153670
1-phenylpropan-1-ol;hydrate
CID 156782934
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-phenylethanesulfinate?
The IUPAC name of methyl 2-hydroxy-2-phenylethanesulfinate (CID 24972496) is methyl 2-hydroxy-2-phenylethanesulfinate.
What is the SMILES notation for methyl 2-hydroxy-2-phenylethanesulfinate?
The canonical SMILES for methyl 2-hydroxy-2-phenylethanesulfinate is COS(=O)CC(O)c1ccccc1.
What is the InChIKey of methyl 2-hydroxy-2-phenylethanesulfinate?
The InChIKey is JEOAKUGNLXDZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-12-13(11)7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3.
What are the key properties of methyl 2-hydroxy-2-phenylethanesulfinate?
methyl 2-hydroxy-2-phenylethanesulfinate has a molecular weight of 200.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-phenylethanesulfinate is sourced from PubChem (CID 24972496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).