methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride

C11H16ClNO4S — CID 175195394

IUPACmethyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride
SMILESCOC=O.CS(=O)(=O)c1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C9H11NO2S.C2H4O2.ClH/c1-13(11,12)9-3-2-7-5-10-6-8(7)4-9;1-4-2-3;/h2-4,10H,5-6H2,1H3;2H,1H3;1H
InChIKeyHAEMWNZMJCAMNU-UHFFFAOYSA-N
MW293.77 g/mol
LogP0.90
Rot. Bonds2

About methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride

methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride (PubChem CID 175195394) has the molecular formula C11H16ClNO4S and a molecular weight of 293.77 g/mol. Its IUPAC name is methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride.

Molecular Properties

Compound Namemethyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride
PubChem CID175195394
Molecular FormulaC11H16ClNO4S
Molecular Weight293.77 g/mol
Exact Mass293.05
IUPAC Namemethyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride
SMILESCOC=O.CS(=O)(=O)c1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C9H11NO2S.C2H4O2.ClH/c1-13(11,12)9-3-2-7-5-10-6-8(7)4-9;1-4-2-3;/h2-4,10H,5-6H2,1H3;2H,1H3;1H
InChIKeyHAEMWNZMJCAMNU-UHFFFAOYSA-N
XLogP0.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
2,3-dihydro-1H-isoindol-5-yl methanesulfonate
CID 18630962
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120724268
methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 88641424
N-methyl-N-(2-methylsulfonylethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422271
N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421701
N-pentan-3-yl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421711
5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107421717
N-propan-2-yl-N-prop-2-enyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422322
(3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 100950995
1,2,3,4-tetrahydroisoquinoline-7-sulfonyl fluoride;hydrochloride
CID 23336525

Frequently Asked Questions

What is the IUPAC name of methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride?
The IUPAC name of methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride (CID 175195394) is methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride.
What is the SMILES notation for methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride?
The canonical SMILES for methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride is COC=O.CS(=O)(=O)c1ccc2c(c1)CNC2.Cl.
What is the InChIKey of methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride?
The InChIKey is HAEMWNZMJCAMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.C2H4O2.ClH/c1-13(11,12)9-3-2-7-5-10-6-8(7)4-9;1-4-2-3;/h2-4,10H,5-6H2,1H3;2H,1H3;1H.
What are the key properties of methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride?
methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride has a molecular weight of 293.77 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride is sourced from PubChem (CID 175195394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).