1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone

C13H16O4S — CID 115050003

IUPAC1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16O4S/c1-9(14)10-2-4-11(5-3-10)13(15)12-6-7-18(16,17)8-12/h2-5,12-13,15H,6-8H2,1H3
InChIKeyYQLUWLBRWYDDAS-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.36
Rot. Bonds3

About 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone

1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone (PubChem CID 115050003) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
PubChem CID115050003
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16O4S/c1-9(14)10-2-4-11(5-3-10)13(15)12-6-7-18(16,17)8-12/h2-5,12-13,15H,6-8H2,1H3
InChIKeyYQLUWLBRWYDDAS-UHFFFAOYSA-N
XLogP1.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64906015
1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050015
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
CID 115049569
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
CID 64905807
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde
CID 115049999
5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 64905806
[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
CID 115050223

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone (CID 115050003) is 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone is CC(=O)c1ccc(C(O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone?
The InChIKey is YQLUWLBRWYDDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(14)10-2-4-11(5-3-10)13(15)12-6-7-18(16,17)8-12/h2-5,12-13,15H,6-8H2,1H3.
What are the key properties of 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone?
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone has a molecular weight of 268.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone is sourced from PubChem (CID 115050003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).