(2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone

C12H15NO5S — CID 57440489

IUPAC(2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccc(O)cc2O)C1
InChIInChI=1S/C12H15NO5S/c1-19(17,18)9-4-5-13(7-9)12(16)10-3-2-8(14)6-11(10)15/h2-3,6,9,14-15H,4-5,7H2,1H3
InChIKeyPFYOEXRRJKJDPK-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.36
Rot. Bonds2

About (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone

(2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 57440489) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
PubChem CID57440489
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccc(O)cc2O)C1
InChIInChI=1S/C12H15NO5S/c1-19(17,18)9-4-5-13(7-9)12(16)10-3-2-8(14)6-11(10)15/h2-3,6,9,14-15H,4-5,7H2,1H3
InChIKeyPFYOEXRRJKJDPK-UHFFFAOYSA-N
XLogP0.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(diethylamino)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 86785879
(2,4-dihydroxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104873383
(2,4-dihydroxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422462
(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 129373829
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,4-dihydroxyphenyl)methanone
CID 103750365
(4-chloro-2-hydroxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61227227
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
1-benzothiophen-3-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 154738823
(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414904
(2-chloro-5-hydroxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106501471
(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584599

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone (CID 57440489) is (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone is CS(=O)(=O)C1CCN(C(=O)c2ccc(O)cc2O)C1.
What is the InChIKey of (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is PFYOEXRRJKJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-19(17,18)9-4-5-13(7-9)12(16)10-3-2-8(14)6-11(10)15/h2-3,6,9,14-15H,4-5,7H2,1H3.
What are the key properties of (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
(2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 285.32 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 57440489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).