(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate

C12H16O3S — CID 88682466

IUPAC(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
SMILESCC1c2ccccc2CCC1OS(C)(=O)=O
InChIInChI=1S/C12H16O3S/c1-9-11-6-4-3-5-10(11)7-8-12(9)15-16(2,13)14/h3-6,9,12H,7-8H2,1-2H3
InChIKeyXSHQXUDWBDAMML-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.08
Rot. Bonds2

About (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate

(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate (PubChem CID 88682466) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
PubChem CID88682466
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
SMILESCC1c2ccccc2CCC1OS(C)(=O)=O
InChIInChI=1S/C12H16O3S/c1-9-11-6-4-3-5-10(11)7-8-12(9)15-16(2,13)14/h3-6,9,12H,7-8H2,1-2H3
InChIKeyXSHQXUDWBDAMML-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl] methanesulfonate
CID 124600614
(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 15611135
(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 87314664
[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate
CID 58286683
1-(2,3-dihydro-1H-inden-1-yl)ethanesulfonamide
CID 67418342
[(1R,2S)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]hydrazine
CID 124537752
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol
CID 18727347
3,4-dihydro-2H-thiochromen-4-yl methanesulfonate
CID 102620882
2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate
CID 139878584
5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
CID 59125395
[(1R,2S)-2-phenylcyclopentyl] methanesulfonate
CID 121416459
[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
CID 59408283

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate?
The IUPAC name of (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate (CID 88682466) is (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate.
What is the SMILES notation for (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate?
The canonical SMILES for (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate is CC1c2ccccc2CCC1OS(C)(=O)=O.
What is the InChIKey of (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate?
The InChIKey is XSHQXUDWBDAMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-11-6-4-3-5-10(11)7-8-12(9)15-16(2,13)14/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate?
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate has a molecular weight of 240.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate is sourced from PubChem (CID 88682466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).