[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate

C19H22O4S — CID 54481886

IUPAC[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc2c(c1)C[C@H](OS(=O)(=O)c1ccc(C)cc1)CCC2
InChIInChI=1S/C19H22O4S/c1-14-6-10-19(11-7-14)24(20,21)23-18-5-3-4-15-8-9-17(22-2)12-16(15)13-18/h6-12,18H,3-5,13H2,1-2H3/t18-/m1/s1
InChIKeyXPOKAUDQMICGAW-GOSISDBHSA-N
MW346.45 g/mol
LogP3.66
Rot. Bonds4

About [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate

[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate (PubChem CID 54481886) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
PubChem CID54481886
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc2c(c1)C[C@H](OS(=O)(=O)c1ccc(C)cc1)CCC2
InChIInChI=1S/C19H22O4S/c1-14-6-10-19(11-7-14)24(20,21)23-18-5-3-4-15-8-9-17(22-2)12-16(15)13-18/h6-12,18H,3-5,13H2,1-2H3/t18-/m1/s1
InChIKeyXPOKAUDQMICGAW-GOSISDBHSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
CID 72756933
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914169
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(8S,9R,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 94036772
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
7-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene;hydrochloride
CID 19889857
[3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-yl] 4-methylbenzenesulfonate
CID 102243696
8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol
CID 10712674

Frequently Asked Questions

What is the IUPAC name of [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate (CID 54481886) is [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate is COc1ccc2c(c1)C[C@H](OS(=O)(=O)c1ccc(C)cc1)CCC2.
What is the InChIKey of [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate?
The InChIKey is XPOKAUDQMICGAW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22O4S/c1-14-6-10-19(11-7-14)24(20,21)23-18-5-3-4-15-8-9-17(22-2)12-16(15)13-18/h6-12,18H,3-5,13H2,1-2H3/t18-/m1/s1.
What are the key properties of [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate?
[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate has a molecular weight of 346.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54481886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).