(2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate

C9H11NO4S — CID 141185864

IUPAC(2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)CC2=C1C=CCC2
InChIInChI=1S/C9H11NO4S/c1-15(12,13)14-10-8-5-3-2-4-7(8)6-9(10)11/h3,5H,2,4,6H2,1H3
InChIKeyGPHKHXRFWABQQR-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.71
Rot. Bonds2

About (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate

(2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate (PubChem CID 141185864) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate.

Molecular Properties

Compound Name(2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate
PubChem CID141185864
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)CC2=C1C=CCC2
InChIInChI=1S/C9H11NO4S/c1-15(12,13)14-10-8-5-3-2-4-7(8)6-9(10)11/h3,5H,2,4,6H2,1H3
InChIKeyGPHKHXRFWABQQR-UHFFFAOYSA-N
XLogP0.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-pyridin-1-yl methanesulfonate
CID 71775579
(2R)-2-methyl-2,3,4,5-tetrahydroindole-1-carbaldehyde
CID 145236764
(2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91172949
4-(2-methyl-3,4,5,6-tetrahydro-2H-quinolin-1-yl)cyclohexan-1-one
CID 168964656
N-(2-aminocyclohexa-1,3-dien-1-yl)methanesulfonamide
CID 170284504
2-(dimethylamino)-4,5-dihydro-3H-isoindol-1-one
CID 177026438
(2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate
CID 21225827
2,4,5,6-tetrahydro-1H-cinnolin-3-one
CID 21425727
(10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate
CID 160765639
(5-methyl-1,3-dioxoisoindol-2-yl) methanesulfonate
CID 10354996
N-[(Z)-(6-oxocyclohex-2-en-1-ylidene)methyl]methanesulfonamide
CID 46881305
[2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate
CID 14570061

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate?
The IUPAC name of (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate (CID 141185864) is (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate.
What is the SMILES notation for (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate?
The canonical SMILES for (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate is CS(=O)(=O)ON1C(=O)CC2=C1C=CCC2.
What is the InChIKey of (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate?
The InChIKey is GPHKHXRFWABQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-15(12,13)14-10-8-5-3-2-4-7(8)6-9(10)11/h3,5H,2,4,6H2,1H3.
What are the key properties of (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate?
(2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate has a molecular weight of 229.26 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4,5-dihydro-3H-indol-1-yl) methanesulfonate is sourced from PubChem (CID 141185864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).