1-(3-hydroxy-4-methylsulfonylphenyl)ethanone

C9H10O4S — CID 47003472

IUPAC1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(O)c1
InChIInChI=1S/C9H10O4S/c1-6(10)7-3-4-9(8(11)5-7)14(2,12)13/h3-5,11H,1-2H3
InChIKeyLTRQTGVLIJZYIO-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.00
Rot. Bonds2

About 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone

1-(3-hydroxy-4-methylsulfonylphenyl)ethanone (PubChem CID 47003472) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
PubChem CID47003472
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(O)c1
InChIInChI=1S/C9H10O4S/c1-6(10)7-3-4-9(8(11)5-7)14(2,12)13/h3-5,11H,1-2H3
InChIKeyLTRQTGVLIJZYIO-UHFFFAOYSA-N
XLogP1.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-2-hydroxy-N-methylbenzenesulfonamide
CID 154481040
1-[4-[3-(difluoromethyl)-4-methylsulfonylphenyl]phenyl]ethanone
CID 174390550
4-acetyl-2-methylbenzenesulfonyl chloride
CID 146613857
1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone
CID 75476504
2-methylsulfonyl-5-propylphenol
CID 174640128
1-[3-hydroxy-4-(hydroxymethyl)phenyl]ethanone
CID 90368486
4-acetyl-2-propylbenzenesulfonamide
CID 73012694
3-(3-hydroxy-4-methylsulfonylphenyl)propanamide
CID 68518309
(5-acetyl-2-hydroxyphenyl)astatine
CID 177043145
1-[3-(furan-2-ylmethylamino)-4-methylsulfonylphenyl]ethanone
CID 133462511
1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone
CID 133462762
1-[3-[(4-fluorophenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
CID 75501817

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone (CID 47003472) is 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone is CC(=O)c1ccc(S(C)(=O)=O)c(O)c1.
What is the InChIKey of 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone?
The InChIKey is LTRQTGVLIJZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-6(10)7-3-4-9(8(11)5-7)14(2,12)13/h3-5,11H,1-2H3.
What are the key properties of 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone?
1-(3-hydroxy-4-methylsulfonylphenyl)ethanone has a molecular weight of 214.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 47003472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).