[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate

C14H18O4S — CID 118161597

IUPAC[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CO)CC=CC2)cc1
InChIInChI=1S/C14H18O4S/c1-12-4-6-13(7-5-12)19(16,17)18-11-14(10-15)8-2-3-9-14/h2-7,15H,8-11H2,1H3
InChIKeyHZMSUTIBQVPLRV-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.03
Rot. Bonds5

About [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate

[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 118161597) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID118161597
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CO)CC=CC2)cc1
InChIInChI=1S/C14H18O4S/c1-12-4-6-13(7-5-12)19(16,17)18-11-14(10-15)8-2-3-9-14/h2-7,15H,8-11H2,1H3
InChIKeyHZMSUTIBQVPLRV-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate
CID 159485070
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
CID 157477920
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071

Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate (CID 118161597) is [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(CO)CC=CC2)cc1.
What is the InChIKey of [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HZMSUTIBQVPLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-12-4-6-13(7-5-12)19(16,17)18-11-14(10-15)8-2-3-9-14/h2-7,15H,8-11H2,1H3.
What are the key properties of [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate?
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 282.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118161597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).