[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate

C14H20O4S — CID 12700779

IUPAC[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
SMILESCO[C@H]1CCCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O4S/c1-11-7-9-12(10-8-11)19(15,16)18-14-6-4-3-5-13(14)17-2/h7-10,13-14H,3-6H2,1-2H3/t13-,14-/m0/s1
InChIKeyMQZZJCOOKYULDO-KBPBESRZSA-N
MW284.38 g/mol
LogP2.66
Rot. Bonds4

About [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate

[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate (PubChem CID 12700779) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
PubChem CID12700779
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
SMILESCO[C@H]1CCCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O4S/c1-11-7-9-12(10-8-11)19(15,16)18-14-6-4-3-5-13(14)17-2/h7-10,13-14H,3-6H2,1-2H3/t13-,14-/m0/s1
InChIKeyMQZZJCOOKYULDO-KBPBESRZSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
CID 72790248
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate (CID 12700779) is [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate is CO[C@H]1CCCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is MQZZJCOOKYULDO-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11-7-9-12(10-8-11)19(15,16)18-14-6-4-3-5-13(14)17-2/h7-10,13-14H,3-6H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate?
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12700779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).