phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate

C18H20BrNO3S — CID 97016298

IUPACphenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCC[C@@H]1c1ccc(Br)cc1)Oc1ccccc1
InChIInChI=1S/C18H20BrNO3S/c19-16-10-8-15(9-11-16)18-7-4-12-20(18)13-14-24(21,22)23-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m1/s1
InChIKeySMONARLIVHPPMK-GOSISDBHSA-N
MW410.33 g/mol
LogP3.99
Rot. Bonds6

About phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate

phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate (PubChem CID 97016298) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate
PubChem CID97016298
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Namephenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCC[C@@H]1c1ccc(Br)cc1)Oc1ccccc1
InChIInChI=1S/C18H20BrNO3S/c19-16-10-8-15(9-11-16)18-7-4-12-20(18)13-14-24(21,22)23-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m1/s1
InChIKeySMONARLIVHPPMK-GOSISDBHSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate
CID 22830017
4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 90608958
1-[3-(benzenesulfonyl)propyl]-2-(3-methoxyphenyl)pyrrolidine
CID 55923064
ethane;1-ethyl-2-phenylpyrrolidine
CID 177062481
(2S)-1-[2-(4-chlorophenyl)sulfonylethyl]-2-(4-ethoxyphenyl)pyrrolidine
CID 39991594
2-(4-bromophenyl)pyrrolidin-1-amine
CID 83542523
2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
CID 86779105
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate
CID 32973870
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 90608952
2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine
CID 166174183
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate (CID 97016298) is phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate is O=S(=O)(CCN1CCC[C@@H]1c1ccc(Br)cc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate?
The InChIKey is SMONARLIVHPPMK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c19-16-10-8-15(9-11-16)18-7-4-12-20(18)13-14-24(21,22)23-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m1/s1.
What are the key properties of phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate?
phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate has a molecular weight of 410.33 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate is sourced from PubChem (CID 97016298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).