1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol

C11H13ClO4S — CID 117443398

IUPAC1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol
SMILESCC(O)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C11H13ClO4S/c1-7(13)8-2-3-11(10(12)4-8)16-9-5-17(14,15)6-9/h2-4,7,9,13H,5-6H2,1H3
InChIKeyFJPLQRGCJFIFCP-UHFFFAOYSA-N
MW276.74 g/mol
LogP1.57
Rot. Bonds3

About 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol

1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol (PubChem CID 117443398) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol
PubChem CID117443398
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol
SMILESCC(O)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C11H13ClO4S/c1-7(13)8-2-3-11(10(12)4-8)16-9-5-17(14,15)6-9/h2-4,7,9,13H,5-6H2,1H3
InChIKeyFJPLQRGCJFIFCP-UHFFFAOYSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 113389808
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
CID 117468044
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616
(2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-methylpropane-1,3-diol
CID 122470677
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117460126
(1R)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanol
CID 63374748
(1S)-1-(3-chloro-4-cyclopentyloxyphenyl)ethanamine
CID 78937707
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]ethanamine
CID 62910695

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol?
The IUPAC name of 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol (CID 117443398) is 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol is CC(O)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol?
The InChIKey is FJPLQRGCJFIFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-7(13)8-2-3-11(10(12)4-8)16-9-5-17(14,15)6-9/h2-4,7,9,13H,5-6H2,1H3.
What are the key properties of 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol?
1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol has a molecular weight of 276.74 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol is sourced from PubChem (CID 117443398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).