phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate

C18H21NO3S — CID 22830017

IUPACphenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate
SMILESO=S(=O)(CCN1CCCC1c1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H21NO3S/c20-23(21,22-17-10-5-2-6-11-17)15-14-19-13-7-12-18(19)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2
InChIKeyUEGGGYINYVVZMQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.23
Rot. Bonds6

About phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate

phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate (PubChem CID 22830017) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate
PubChem CID22830017
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namephenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate
SMILESO=S(=O)(CCN1CCCC1c1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H21NO3S/c20-23(21,22-17-10-5-2-6-11-17)15-14-19-13-7-12-18(19)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2
InChIKeyUEGGGYINYVVZMQ-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.23
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-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate
CID 97016298
ethane;1-ethyl-2-phenylpyrrolidine
CID 177062481
1-[3-(benzenesulfonyl)propyl]-2-(3-methoxyphenyl)pyrrolidine
CID 55923064
2-(2-phenylpiperidin-1-yl)ethanamine
CID 69157822
1-ethyl-2-phenylazepane
CID 59678181
phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate
CID 32973870
1-butyl-2-phenylpiperidine
CID 10036306
phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
CID 8528524
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 124688481
(2S)-1-[2-(4-chlorophenyl)sulfonylethyl]-2-(4-ethoxyphenyl)pyrrolidine
CID 39991594
N-[3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94797205

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate?
The IUPAC name of phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate (CID 22830017) is phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate.
What is the SMILES notation for phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate?
The canonical SMILES for phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate is O=S(=O)(CCN1CCCC1c1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate?
The InChIKey is UEGGGYINYVVZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-23(21,22-17-10-5-2-6-11-17)15-14-19-13-7-12-18(19)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2.
What are the key properties of phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate?
phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate has a molecular weight of 331.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate is sourced from PubChem (CID 22830017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).