[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate

C14H15FO3S — CID 174330496

IUPAC[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C=C(F)C=CC2)cc1
InChIInChI=1S/C14H15FO3S/c1-11-5-7-14(8-6-11)19(16,17)18-10-12-3-2-4-13(15)9-12/h2,4-9,12H,3,10H2,1H3/t12-/m1/s1
InChIKeyQNXUJSTUAFEGQH-GFCCVEGCSA-N
MW282.34 g/mol
LogP3.13
Rot. Bonds4

About [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate

[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 174330496) has the molecular formula C14H15FO3S and a molecular weight of 282.34 g/mol. Its IUPAC name is [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID174330496
Molecular FormulaC14H15FO3S
Molecular Weight282.34 g/mol
Exact Mass282.07
IUPAC Name[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C=C(F)C=CC2)cc1
InChIInChI=1S/C14H15FO3S/c1-11-5-7-14(8-6-11)19(16,17)18-10-12-3-2-4-13(15)9-12/h2,4-9,12H,3,10H2,1H3/t12-/m1/s1
InChIKeyQNXUJSTUAFEGQH-GFCCVEGCSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.13
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

cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate
CID 174450649
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate
CID 22090857
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate (CID 174330496) is [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C=C(F)C=CC2)cc1.
What is the InChIKey of [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QNXUJSTUAFEGQH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15FO3S/c1-11-5-7-14(8-6-11)19(16,17)18-10-12-3-2-4-13(15)9-12/h2,4-9,12H,3,10H2,1H3/t12-/m1/s1.
What are the key properties of [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate?
[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 282.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174330496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).