cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate

C14H16O3S — CID 174450649

IUPACcyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C=CC=CC2)cc1
InChIInChI=1S/C14H16O3S/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h2-5,7-10,13H,6,11H2,1H3
InChIKeyMVNHNFWKXOYQJK-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.83
Rot. Bonds4

About cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate

cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate (PubChem CID 174450649) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate
PubChem CID174450649
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Namecyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C=CC=CC2)cc1
InChIInChI=1S/C14H16O3S/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h2-5,7-10,13H,6,11H2,1H3
InChIKeyMVNHNFWKXOYQJK-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.83
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

[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate
CID 174330496
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 89361001
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(1R,4R,5R,6R,7S,8S,9S,10R)-6-[(4-methylphenyl)sulfonyloxymethyl]-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-enyl]methyl 4-methylbenzenesulfonate
CID 98557760
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate (CID 174450649) is cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2C=CC=CC2)cc1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is MVNHNFWKXOYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h2-5,7-10,13H,6,11H2,1H3.
What are the key properties of cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate?
cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 264.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174450649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).