(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate

C18H20O4S — CID 72756933

IUPAC(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
SMILESCOc1cccc2c1CC(OS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C18H20O4S/c1-13-6-10-16(11-7-13)23(19,20)22-15-9-8-14-4-3-5-18(21-2)17(14)12-15/h3-7,10-11,15H,8-9,12H2,1-2H3
InChIKeyNQOBDNDHZZOMJF-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.27
Rot. Bonds4

About (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate

(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate (PubChem CID 72756933) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
PubChem CID72756933
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
SMILESCOc1cccc2c1CC(OS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C18H20O4S/c1-13-6-10-16(11-7-13)23(19,20)22-15-9-8-14-4-3-5-18(21-2)17(14)12-15/h3-7,10-11,15H,8-9,12H2,1-2H3
InChIKeyNQOBDNDHZZOMJF-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.27
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

[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
CID 54481886
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(2S)-8-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 67639312
(4,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-yl) 4-methylbenzenesulfonate
CID 145042703
[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599090
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate
CID 23470301
(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate
CID 19079037
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one
CID 145478813
[(3R)-6-cyano-2,3,4,9-tetrahydro-1H-carbazol-3-yl] 4-methylbenzenesulfonate
CID 124585086
N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
CID 18976441

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate (CID 72756933) is (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate is COc1cccc2c1CC(OS(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate?
The InChIKey is NQOBDNDHZZOMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-13-6-10-16(11-7-13)23(19,20)22-15-9-8-14-4-3-5-18(21-2)17(14)12-15/h3-7,10-11,15H,8-9,12H2,1-2H3.
What are the key properties of (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate?
(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate has a molecular weight of 332.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 72756933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).