1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid

C19H23NO3S — CID 139970912

IUPAC1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid
SMILESCC(C1CCN(C(c2ccccc2)c2ccccc2)C1)S(=O)(=O)O
InChIInChI=1S/C19H23NO3S/c1-15(24(21,22)23)18-12-13-20(14-18)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,21,22,23)
InChIKeyNFNDWCACGMFDNV-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.37
Rot. Bonds5

About 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid

1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid (PubChem CID 139970912) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid
PubChem CID139970912
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid
SMILESCC(C1CCN(C(c2ccccc2)c2ccccc2)C1)S(=O)(=O)O
InChIInChI=1S/C19H23NO3S/c1-15(24(21,22)23)18-12-13-20(14-18)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,21,22,23)
InChIKeyNFNDWCACGMFDNV-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzhydryl-3-methylsulfonylpiperidine
CID 125141980
1-benzhydryl-3-ethylpiperidine
CID 22970041
2-hydroxy-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 111539102
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
CID 112625605
(2S)-2-phenyl-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]acetonitrile
CID 125491888
1-(1-benzhydrylpyrrolidin-3-yl)-N-methylmethanamine;ethane
CID 91616896
2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;carbanide;ethane;rhodium
CID 161086526
methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate
CID 23381501
1-(1-benzhydrylazetidin-3-yl)-4-methylsulfonylpiperazine
CID 21183788
1-[(4-fluorophenyl)-phenylmethyl]-N-methylpyrrolidin-3-amine
CID 115299896
1-[(1S)-1-phenylethyl]pyrrolidin-3-ol
CID 69382807
(3S)-1-benzhydrylpiperidin-3-amine
CID 126674117

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid?
The IUPAC name of 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid (CID 139970912) is 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid?
The canonical SMILES for 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid is CC(C1CCN(C(c2ccccc2)c2ccccc2)C1)S(=O)(=O)O.
What is the InChIKey of 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid?
The InChIKey is NFNDWCACGMFDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-15(24(21,22)23)18-12-13-20(14-18)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,21,22,23).
What are the key properties of 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid?
1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid has a molecular weight of 345.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydrylpyrrolidin-3-yl)ethanesulfonic acid is sourced from PubChem (CID 139970912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).