2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate

C16H22O3S — CID 150803430

IUPAC2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CCCC2CCC3)cc1
InChIInChI=1S/C16H22O3S/c1-13-6-8-15(9-7-13)20(17,18)19-12-16-10-2-4-14(16)5-3-11-16/h6-9,14H,2-5,10-12H2,1H3
InChIKeyKGJAOVAFHCCXMD-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.67
Rot. Bonds4

About 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate

2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate (PubChem CID 150803430) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
PubChem CID150803430
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CCCC2CCC3)cc1
InChIInChI=1S/C16H22O3S/c1-13-6-8-15(9-7-13)20(17,18)19-12-16-10-2-4-14(16)5-3-11-16/h6-9,14H,2-5,10-12H2,1H3
InChIKeyKGJAOVAFHCCXMD-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.67
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-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
[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
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate
CID 11544583
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
CID 165353107

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate (CID 150803430) is 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CCCC2CCC3)cc1.
What is the InChIKey of 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is KGJAOVAFHCCXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-13-6-8-15(9-7-13)20(17,18)19-12-16-10-2-4-14(16)5-3-11-16/h6-9,14H,2-5,10-12H2,1H3.
What are the key properties of 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate?
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 294.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150803430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).