cyclopenten-1-yl 4-methylbenzenesulfonate

C12H14O3S — CID 54481545

IUPACcyclopenten-1-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CCCC2)cc1
InChIInChI=1S/C12H14O3S/c1-10-6-8-12(9-7-10)16(13,14)15-11-4-2-3-5-11/h4,6-9H,2-3,5H2,1H3
InChIKeyXPIFIVKHHDZWFH-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.77
Rot. Bonds3

About cyclopenten-1-yl 4-methylbenzenesulfonate

cyclopenten-1-yl 4-methylbenzenesulfonate (PubChem CID 54481545) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is cyclopenten-1-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namecyclopenten-1-yl 4-methylbenzenesulfonate
PubChem CID54481545
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namecyclopenten-1-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CCCC2)cc1
InChIInChI=1S/C12H14O3S/c1-10-6-8-12(9-7-10)16(13,14)15-11-4-2-3-5-11/h4,6-9H,2-3,5H2,1H3
InChIKeyXPIFIVKHHDZWFH-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.77
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

cyclopenten-1-yl ethanesulfonate
CID 174383619
[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate
CID 141428672
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
(1Z)-1-(4-methylphenyl)sulfonylcyclododecene
CID 134942172
3-fluoroprop-2-enyl 4-methylbenzenesulfonate
CID 175032212
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of cyclopenten-1-yl 4-methylbenzenesulfonate?
The IUPAC name of cyclopenten-1-yl 4-methylbenzenesulfonate (CID 54481545) is cyclopenten-1-yl 4-methylbenzenesulfonate.
What is the SMILES notation for cyclopenten-1-yl 4-methylbenzenesulfonate?
The canonical SMILES for cyclopenten-1-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=CCCC2)cc1.
What is the InChIKey of cyclopenten-1-yl 4-methylbenzenesulfonate?
The InChIKey is XPIFIVKHHDZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-10-6-8-12(9-7-10)16(13,14)15-11-4-2-3-5-11/h4,6-9H,2-3,5H2,1H3.
What are the key properties of cyclopenten-1-yl 4-methylbenzenesulfonate?
cyclopenten-1-yl 4-methylbenzenesulfonate has a molecular weight of 238.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenten-1-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 54481545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).