2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate

C13H20O4S — CID 102215188

IUPAC2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC12CCCCC1=CC(=O)CC2
InChIInChI=1S/C13H20O4S/c1-18(15,16)17-9-8-13-6-3-2-4-11(13)10-12(14)5-7-13/h10H,2-9H2,1H3
InChIKeyFILHGZRGGOYOAK-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.20
Rot. Bonds4

About 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate

2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate (PubChem CID 102215188) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate
PubChem CID102215188
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC12CCCCC1=CC(=O)CC2
InChIInChI=1S/C13H20O4S/c1-18(15,16)17-9-8-13-6-3-2-4-11(13)10-12(14)5-7-13/h10H,2-9H2,1H3
InChIKeyFILHGZRGGOYOAK-UHFFFAOYSA-N
XLogP2.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 24975861
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11401118
2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
CID 10583394
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
4-(3-oxocyclohexen-1-yl)butyl methanesulfonate
CID 15566370
2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 139816587
4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
CID 101229953
3-(cyclopenten-1-yl)propyl methanesulfonate
CID 139249240

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate?
The IUPAC name of 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate (CID 102215188) is 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate is CS(=O)(=O)OCCC12CCCCC1=CC(=O)CC2.
What is the InChIKey of 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate?
The InChIKey is FILHGZRGGOYOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-18(15,16)17-9-8-13-6-3-2-4-11(13)10-12(14)5-7-13/h10H,2-9H2,1H3.
What are the key properties of 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate?
2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate has a molecular weight of 272.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate is sourced from PubChem (CID 102215188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).