2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol

C14H21BrO4S — CID 106734821

IUPAC2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol
SMILESCCCS(=O)(=O)CCC(CO)(CO)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrO4S/c1-2-8-20(18,19)9-7-14(10-16,11-17)12-3-5-13(15)6-4-12/h3-6,16-17H,2,7-11H2,1H3
InChIKeyPMQRSGHQJOVQEL-UHFFFAOYSA-N
MW365.29 g/mol
LogP1.89
Rot. Bonds8

About 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol

2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol (PubChem CID 106734821) has the molecular formula C14H21BrO4S and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol
PubChem CID106734821
Molecular FormulaC14H21BrO4S
Molecular Weight365.29 g/mol
Exact Mass364.03
IUPAC Name2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol
SMILESCCCS(=O)(=O)CCC(CO)(CO)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrO4S/c1-2-8-20(18,19)9-7-14(10-16,11-17)12-3-5-13(15)6-4-12/h3-6,16-17H,2,7-11H2,1H3
InChIKeyPMQRSGHQJOVQEL-UHFFFAOYSA-N
XLogP1.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
CID 79450052
1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
CID 106734860
2-(aminomethyl)-2-(2-methylphenyl)-4-propylsulfonylbutan-1-ol
CID 106730774
2-(4-bromophenyl)-2-(trimethylsilylmethyl)propane-1,3-diol
CID 106324292
2-(4-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol
CID 79447915
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954
2-(4-bromophenyl)-2-[(4-ethylphenyl)methyl]propane-1,3-diol
CID 79445511
1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
CID 79455970
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734885
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
CID 79453506
2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol
CID 79445508

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol?
The IUPAC name of 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol (CID 106734821) is 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol.
What is the SMILES notation for 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol?
The canonical SMILES for 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol is CCCS(=O)(=O)CCC(CO)(CO)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol?
The InChIKey is PMQRSGHQJOVQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO4S/c1-2-8-20(18,19)9-7-14(10-16,11-17)12-3-5-13(15)6-4-12/h3-6,16-17H,2,7-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol?
2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol has a molecular weight of 365.29 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol is sourced from PubChem (CID 106734821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).