2,3-dihydro-1H-isoindol-5-yl methanesulfonate

C9H11NO3S — CID 18630962

IUPAC2,3-dihydro-1H-isoindol-5-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)CNC2
InChIInChI=1S/C9H11NO3S/c1-14(11,12)13-9-3-2-7-5-10-6-8(7)4-9/h2-4,10H,5-6H2,1H3
InChIKeyQVDCGKUQHNZEDF-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.63
Rot. Bonds2

About 2,3-dihydro-1H-isoindol-5-yl methanesulfonate

2,3-dihydro-1H-isoindol-5-yl methanesulfonate (PubChem CID 18630962) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2,3-dihydro-1H-isoindol-5-yl methanesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1H-isoindol-5-yl methanesulfonate
PubChem CID18630962
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2,3-dihydro-1H-isoindol-5-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)CNC2
InChIInChI=1S/C9H11NO3S/c1-14(11,12)13-9-3-2-7-5-10-6-8(7)4-9/h2-4,10H,5-6H2,1H3
InChIKeyQVDCGKUQHNZEDF-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957
5-propan-2-yloxy-2,3-dihydro-1H-isoindole;hydrochloride
CID 68823048
5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole
CID 59132381
methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride
CID 175195394
(3,4-difluorophenyl) methanesulfonate
CID 42634857
2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine
CID 3042390
2-(2,3-dihydro-1H-isoindol-5-yloxy)-N,N-dimethylethanamine
CID 59263142
5-(4-methylpiperidin-4-yl)oxy-2,3-dihydro-1H-isoindole
CID 115075958
(9-hydrazinylidene-7-methylsulfonyloxyfluoren-2-yl) methanesulfonate
CID 56688871
5-(2,2-difluoroethoxy)-2,3-dihydro-1H-isoindole
CID 115076085
(4-iodo-3-methylphenyl) methanesulfonate
CID 10470738
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-isoindol-5-yl methanesulfonate?
The IUPAC name of 2,3-dihydro-1H-isoindol-5-yl methanesulfonate (CID 18630962) is 2,3-dihydro-1H-isoindol-5-yl methanesulfonate.
What is the SMILES notation for 2,3-dihydro-1H-isoindol-5-yl methanesulfonate?
The canonical SMILES for 2,3-dihydro-1H-isoindol-5-yl methanesulfonate is CS(=O)(=O)Oc1ccc2c(c1)CNC2.
What is the InChIKey of 2,3-dihydro-1H-isoindol-5-yl methanesulfonate?
The InChIKey is QVDCGKUQHNZEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-14(11,12)13-9-3-2-7-5-10-6-8(7)4-9/h2-4,10H,5-6H2,1H3.
What are the key properties of 2,3-dihydro-1H-isoindol-5-yl methanesulfonate?
2,3-dihydro-1H-isoindol-5-yl methanesulfonate has a molecular weight of 213.26 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-isoindol-5-yl methanesulfonate is sourced from PubChem (CID 18630962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).