1,3-dihydroisoindol-2-yl phenylmethanesulfonate

C15H15NO3S — CID 141069223

IUPAC1,3-dihydroisoindol-2-yl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)ON1Cc2ccccc2C1
InChIInChI=1S/C15H15NO3S/c17-20(18,12-13-6-2-1-3-7-13)19-16-10-14-8-4-5-9-15(14)11-16/h1-9H,10-12H2
InChIKeyNCOHZOWMCLOJQZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.46
Rot. Bonds4

About 1,3-dihydroisoindol-2-yl phenylmethanesulfonate

1,3-dihydroisoindol-2-yl phenylmethanesulfonate (PubChem CID 141069223) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl phenylmethanesulfonate.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl phenylmethanesulfonate
PubChem CID141069223
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name1,3-dihydroisoindol-2-yl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)ON1Cc2ccccc2C1
InChIInChI=1S/C15H15NO3S/c17-20(18,12-13-6-2-1-3-7-13)19-16-10-14-8-4-5-9-15(14)11-16/h1-9H,10-12H2
InChIKeyNCOHZOWMCLOJQZ-UHFFFAOYSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 166512161
sodium benzyl phenylmethanesulfonate
CID 22169271
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
ethenyl phenylmethanesulfonate
CID 54312072
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
benzylsulfonyl acetate
CID 18539477
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
(tetraethyl-λ5-phosphanyl) phenylmethanesulfonate
CID 141195623
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate
CID 141245724
[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
CID 87179322

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl phenylmethanesulfonate?
The IUPAC name of 1,3-dihydroisoindol-2-yl phenylmethanesulfonate (CID 141069223) is 1,3-dihydroisoindol-2-yl phenylmethanesulfonate.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl phenylmethanesulfonate?
The canonical SMILES for 1,3-dihydroisoindol-2-yl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)ON1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl phenylmethanesulfonate?
The InChIKey is NCOHZOWMCLOJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-20(18,12-13-6-2-1-3-7-13)19-16-10-14-8-4-5-9-15(14)11-16/h1-9H,10-12H2.
What are the key properties of 1,3-dihydroisoindol-2-yl phenylmethanesulfonate?
1,3-dihydroisoindol-2-yl phenylmethanesulfonate has a molecular weight of 289.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl phenylmethanesulfonate is sourced from PubChem (CID 141069223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).