1,2-dimethylpyrrolidine;phenylmethanesulfonic acid

C13H21NO3S — CID 174758648

IUPAC1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
SMILESCC1CCCN1C.O=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C7H8O3S.C6H13N/c8-11(9,10)6-7-4-2-1-3-5-7;1-6-4-3-5-7(6)2/h1-5H,6H2,(H,8,9,10);6H,3-5H2,1-2H3
InChIKeyMELAXCUCKSOCEP-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.17
Rot. Bonds2

About 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid

1,2-dimethylpyrrolidine;phenylmethanesulfonic acid (PubChem CID 174758648) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid.

Molecular Properties

Compound Name1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
PubChem CID174758648
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
SMILESCC1CCCN1C.O=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C7H8O3S.C6H13N/c8-11(9,10)6-7-4-2-1-3-5-7;1-6-4-3-5-7(6)2/h1-5H,6H2,(H,8,9,10);6H,3-5H2,1-2H3
InChIKeyMELAXCUCKSOCEP-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.17
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

(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine
CID 174401893
phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
2-methylprop-2-enoic acid;phenylmethanesulfonic acid
CID 160804699
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
1-(1-methylpyrrolidin-2-yl)-2-phenylethanone
CID 129033929
3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 7339220
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
benzyl formate;1-methyl-2-methylsulfonylpyrrolidine
CID 174511816
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid?
The IUPAC name of 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid (CID 174758648) is 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid.
What is the SMILES notation for 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid?
The canonical SMILES for 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid is CC1CCCN1C.O=S(=O)(O)Cc1ccccc1.
What is the InChIKey of 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid?
The InChIKey is MELAXCUCKSOCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H13N/c8-11(9,10)6-7-4-2-1-3-5-7;1-6-4-3-5-7(6)2/h1-5H,6H2,(H,8,9,10);6H,3-5H2,1-2H3.
What are the key properties of 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid?
1,2-dimethylpyrrolidine;phenylmethanesulfonic acid has a molecular weight of 271.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpyrrolidine;phenylmethanesulfonic acid is sourced from PubChem (CID 174758648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).