methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate

C16H22O4S — CID 87090994

IUPACmethyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate
SMILESC=C1CCC(CO)(c2cc(C)ccc2S(=O)(=O)OC)CC1
InChIInChI=1S/C16H22O4S/c1-12-6-8-16(11-17,9-7-12)14-10-13(2)4-5-15(14)21(18,19)20-3/h4-5,10,17H,1,6-9,11H2,2-3H3
InChIKeyOCBAAWRUBHQAIL-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate

methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate (PubChem CID 87090994) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate
PubChem CID87090994
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Namemethyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate
SMILESC=C1CCC(CO)(c2cc(C)ccc2S(=O)(=O)OC)CC1
InChIInChI=1S/C16H22O4S/c1-12-6-8-16(11-17,9-7-12)14-10-13(2)4-5-15(14)21(18,19)20-3/h4-5,10,17H,1,6-9,11H2,2-3H3
InChIKeyOCBAAWRUBHQAIL-UHFFFAOYSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.69
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

4-(1-Hydroxy-2-methylpropan-2-yl)benzene-1-sulfonamide
CID 11064226
[(3R,4R)-4-fluoro-3-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate
CID 101519016
[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate
CID 134930965
(R)-6-fluoro-8-hydroxy-6-phenyloctyl 4-methylbenzenesulfonate
CID 138375680
(R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl benzenesulfonate
CID 166174460
(R)-3-hydroxy-2-methyl-2-(3-(trifluoromethyl)phenyl)propyl benzenesulfonate
CID 166174471
2,2-Dimethyl-3-phenylpropyl 4-methylbenzene-1-sulfonate
CID 11771530
S-[2-Tert-butyl-4-(hydroxymethyl)-5-methylphenyl] 4-methylbenzenesulfonothioate
CID 10499026
2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl 4-methylbenzene-1-sulfonate
CID 10914196
Toluene-4-sulfonic acid (s)-2-hydroxy-4-phenylbutyl ester
CID 11209409
Neophyl tosylate
CID 12759821
2-Phenylpropyl 4-methylbenzene-1-sulfonate
CID 13791930

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate (CID 87090994) is methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate is C=C1CCC(CO)(c2cc(C)ccc2S(=O)(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate?
The InChIKey is OCBAAWRUBHQAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12-6-8-16(11-17,9-7-12)14-10-13(2)4-5-15(14)21(18,19)20-3/h4-5,10,17H,1,6-9,11H2,2-3H3.
What are the key properties of methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate?
methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate has a molecular weight of 310.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 87090994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).