(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol

C11H12BrClO3S — CID 83230480

IUPAC(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C11H12BrClO3S/c12-9-5-7(1-2-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8,11,14H,3-4,6H2
InChIKeyIQPXHEGJPRFQBY-UHFFFAOYSA-N
MW339.64 g/mol
LogP2.57
Rot. Bonds2

About (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol

(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 83230480) has the molecular formula C11H12BrClO3S and a molecular weight of 339.64 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
PubChem CID83230480
Molecular FormulaC11H12BrClO3S
Molecular Weight339.64 g/mol
Exact Mass337.94
IUPAC Name(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C11H12BrClO3S/c12-9-5-7(1-2-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8,11,14H,3-4,6H2
InChIKeyIQPXHEGJPRFQBY-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-chlorophenyl)-cyclopropylmethanol
CID 115566480
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol
CID 115566537
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
(2,5-dibromophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904990
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 64905806
(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64906015
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
CID 64905807

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol (CID 83230480) is (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol is O=S1(=O)CCC(C(O)c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is IQPXHEGJPRFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3S/c12-9-5-7(1-2-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8,11,14H,3-4,6H2.
What are the key properties of (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol?
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 339.64 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 83230480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).