(5-methylcyclooctyl) 4-methylbenzenesulfonate

C16H24O3S — CID 20590587

IUPAC(5-methylcyclooctyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC(C)CCC2)cc1
InChIInChI=1S/C16H24O3S/c1-13-5-3-7-15(8-4-6-13)19-20(17,18)16-11-9-14(2)10-12-16/h9-13,15H,3-8H2,1-2H3
InChIKeyDSRDOTQMLLRNLS-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.06
Rot. Bonds3

About (5-methylcyclooctyl) 4-methylbenzenesulfonate

(5-methylcyclooctyl) 4-methylbenzenesulfonate (PubChem CID 20590587) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is (5-methylcyclooctyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-methylcyclooctyl) 4-methylbenzenesulfonate
PubChem CID20590587
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name(5-methylcyclooctyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC(C)CCC2)cc1
InChIInChI=1S/C16H24O3S/c1-13-5-3-7-15(8-4-6-13)19-20(17,18)16-11-9-14(2)10-12-16/h9-13,15H,3-8H2,1-2H3
InChIKeyDSRDOTQMLLRNLS-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.06
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

cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 101100496
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 87147417
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
(1-methylthiolan-1-ium-2-yl) 4-methylbenzenesulfonate
CID 23220593
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679

Frequently Asked Questions

What is the IUPAC name of (5-methylcyclooctyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-methylcyclooctyl) 4-methylbenzenesulfonate (CID 20590587) is (5-methylcyclooctyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-methylcyclooctyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-methylcyclooctyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCC(C)CCC2)cc1.
What is the InChIKey of (5-methylcyclooctyl) 4-methylbenzenesulfonate?
The InChIKey is DSRDOTQMLLRNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-13-5-3-7-15(8-4-6-13)19-20(17,18)16-11-9-14(2)10-12-16/h9-13,15H,3-8H2,1-2H3.
What are the key properties of (5-methylcyclooctyl) 4-methylbenzenesulfonate?
(5-methylcyclooctyl) 4-methylbenzenesulfonate has a molecular weight of 296.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylcyclooctyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 20590587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).