5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate

C17H18O3S — CID 10494583

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C17H18O3S/c1-13-6-10-17(11-7-13)21(18,19)20-16-9-8-14-4-2-3-5-15(14)12-16/h6-12H,2-5H2,1H3
InChIKeyAGZRICGLPUCUSA-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.64
Rot. Bonds3

About 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate

5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate (PubChem CID 10494583) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
PubChem CID10494583
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C17H18O3S/c1-13-6-10-17(11-7-13)21(18,19)20-16-9-8-14-4-2-3-5-15(14)12-16/h6-12H,2-5H2,1H3
InChIKeyAGZRICGLPUCUSA-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.64
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

5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
6-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene
CID 57430782
5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
CID 131851340
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
CID 18148740
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
CID 47109815
[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
CID 87366574
[(6R)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] 4-methylbenzenesulfonate
CID 54481886
2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
CID 46595798

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate (CID 10494583) is 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate?
The InChIKey is AGZRICGLPUCUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-6-10-17(11-7-13)21(18,19)20-16-9-8-14-4-2-3-5-15(14)12-16/h6-12H,2-5H2,1H3.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate?
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate has a molecular weight of 302.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 10494583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).