(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol

C12H15BrO4S — CID 102948735

IUPAC(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
SMILESC[C@@H](O)c1ccc(Br)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrO4S/c1-8(14)11-3-2-9(13)6-12(11)17-10-4-5-18(15,16)7-10/h2-3,6,8,10,14H,4-5,7H2,1H3/t8-,10?/m1/s1
InChIKeyPQIJBBZZSTUQHM-HNHGDDPOSA-N
MW335.22 g/mol
LogP2.07
Rot. Bonds3

About (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol

(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol (PubChem CID 102948735) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
PubChem CID102948735
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC Name(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
SMILESC[C@@H](O)c1ccc(Br)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrO4S/c1-8(14)11-3-2-9(13)6-12(11)17-10-4-5-18(15,16)7-10/h2-3,6,8,10,14H,4-5,7H2,1H3/t8-,10?/m1/s1
InChIKeyPQIJBBZZSTUQHM-HNHGDDPOSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
CID 55246678
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 54914608
5-bromo-2-(1,1-dioxothiolan-3-yl)oxyaniline
CID 65429229
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
CID 55246862
1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135111
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine
CID 55246489
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914959
3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
CID 102948579
4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102946444
(1R)-1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanol
CID 102948860
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102947240
(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 113389808

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol?
The IUPAC name of (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol (CID 102948735) is (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol?
The canonical SMILES for (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol is C[C@@H](O)c1ccc(Br)cc1OC1CCS(=O)(=O)C1.
What is the InChIKey of (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol?
The InChIKey is PQIJBBZZSTUQHM-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H15BrO4S/c1-8(14)11-3-2-9(13)6-12(11)17-10-4-5-18(15,16)7-10/h2-3,6,8,10,14H,4-5,7H2,1H3/t8-,10?/m1/s1.
What are the key properties of (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol?
(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol has a molecular weight of 335.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol is sourced from PubChem (CID 102948735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).