(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate

C19H22O3S — CID 14936071

IUPAC(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(c3ccccc3)CCCC2)cc1
InChIInChI=1S/C19H22O3S/c1-16-9-11-18(12-10-16)23(20,21)22-15-19(13-5-6-14-19)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyJDTRAXFMCVXEJT-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.21
Rot. Bonds5

About (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate

(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate (PubChem CID 14936071) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
PubChem CID14936071
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(c3ccccc3)CCCC2)cc1
InChIInChI=1S/C19H22O3S/c1-16-9-11-18(12-10-16)23(20,21)22-15-19(13-5-6-14-19)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyJDTRAXFMCVXEJT-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.21
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

(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
CID 165353107
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid
CID 87064750
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439

Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate (CID 14936071) is (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(c3ccccc3)CCCC2)cc1.
What is the InChIKey of (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate?
The InChIKey is JDTRAXFMCVXEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-16-9-11-18(12-10-16)23(20,21)22-15-19(13-5-6-14-19)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate?
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate has a molecular weight of 330.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14936071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).