phenylmethanesulfonate;1H-pyrrol-1-ium

C11H13NO3S — CID 141216947

IUPACphenylmethanesulfonate;1H-pyrrol-1-ium
SMILESC1=C[NH2+]C=C1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C7H8O3S.C4H5N/c8-11(9,10)6-7-4-2-1-3-5-7;1-2-4-5-3-1/h1-5H,6H2,(H,8,9,10);1-5H
InChIKeyPIPRWHBDRCRQJM-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.32
Rot. Bonds2

About phenylmethanesulfonate;1H-pyrrol-1-ium

phenylmethanesulfonate;1H-pyrrol-1-ium (PubChem CID 141216947) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is phenylmethanesulfonate;1H-pyrrol-1-ium.

Molecular Properties

Compound Namephenylmethanesulfonate;1H-pyrrol-1-ium
PubChem CID141216947
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namephenylmethanesulfonate;1H-pyrrol-1-ium
SMILESC1=C[NH2+]C=C1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C7H8O3S.C4H5N/c8-11(9,10)6-7-4-2-1-3-5-7;1-2-4-5-3-1/h1-5H,6H2,(H,8,9,10);1-5H
InChIKeyPIPRWHBDRCRQJM-UHFFFAOYSA-N
XLogP0.32
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.32
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

cerium(3+);phenylmethanesulfonate
CID 141496553
1-methylpyridin-1-ium;phenylmethanesulfonate
CID 141072222
1-ethylpyrrolidin-1-ium;phenylmethanesulfonate
CID 139909986
sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
benzylsulfonylsulfanylsulfonylmethylbenzene
CID 68588123
N-oxo-1-phenylmethanesulfonamide
CID 87885271
benzyl-imino-iodo-oxo-λ6-sulfane
CID 174301581
N-iodo-1-phenylmethanesulfonamide
CID 88874569
potassium pyridin-4-ylmethanesulfonate
CID 23670674
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
CID 68896583
CID 68896583
[(E)-2-benzylsulfonylethenyl]sulfonylmethylbenzene
CID 6158098

Frequently Asked Questions

What is the IUPAC name of phenylmethanesulfonate;1H-pyrrol-1-ium?
The IUPAC name of phenylmethanesulfonate;1H-pyrrol-1-ium (CID 141216947) is phenylmethanesulfonate;1H-pyrrol-1-ium.
What is the SMILES notation for phenylmethanesulfonate;1H-pyrrol-1-ium?
The canonical SMILES for phenylmethanesulfonate;1H-pyrrol-1-ium is C1=C[NH2+]C=C1.O=S(=O)([O-])Cc1ccccc1.
What is the InChIKey of phenylmethanesulfonate;1H-pyrrol-1-ium?
The InChIKey is PIPRWHBDRCRQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H5N/c8-11(9,10)6-7-4-2-1-3-5-7;1-2-4-5-3-1/h1-5H,6H2,(H,8,9,10);1-5H.
What are the key properties of phenylmethanesulfonate;1H-pyrrol-1-ium?
phenylmethanesulfonate;1H-pyrrol-1-ium has a molecular weight of 239.30 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanesulfonate;1H-pyrrol-1-ium is sourced from PubChem (CID 141216947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).