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

C11H14O4S — CID 115044716

IUPAC4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
SMILESO=S1(=O)CCC(C(O)c2ccc(O)cc2)C1
InChIInChI=1S/C11H14O4S/c12-10-3-1-8(2-4-10)11(13)9-5-6-16(14,15)7-9/h1-4,9,11-13H,5-7H2
InChIKeyCIOHKYZALTZLHS-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.86
Rot. Bonds2

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

4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol (PubChem CID 115044716) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
PubChem CID115044716
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
SMILESO=S1(=O)CCC(C(O)c2ccc(O)cc2)C1
InChIInChI=1S/C11H14O4S/c12-10-3-1-8(2-4-10)11(13)9-5-6-16(14,15)7-9/h1-4,9,11-13H,5-7H2
InChIKeyCIOHKYZALTZLHS-UHFFFAOYSA-N
XLogP0.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64906015
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
CID 64905807
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
(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
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
CID 115050223
(1,1-dioxothiolan-3-yl)-(5-fluoro-3-pyridinyl)methanol
CID 115336470
[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol
CID 115050232

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol (CID 115044716) is 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol is O=S1(=O)CCC(C(O)c2ccc(O)cc2)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol?
The InChIKey is CIOHKYZALTZLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c12-10-3-1-8(2-4-10)11(13)9-5-6-16(14,15)7-9/h1-4,9,11-13H,5-7H2.
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol?
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol has a molecular weight of 242.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol is sourced from PubChem (CID 115044716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).