1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate

C18H20O3S — CID 18411842

IUPAC1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCc3ccccc32)cc1
InChIInChI=1S/C18H20O3S/c1-14-9-11-17(12-10-14)22(19,20)21-13-16-7-4-6-15-5-2-3-8-18(15)16/h2-3,5,8-12,16H,4,6-7,13H2,1H3
InChIKeyADMICVKNOCRGAY-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.82
Rot. Bonds4

About 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate

1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate (PubChem CID 18411842) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate
PubChem CID18411842
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCc3ccccc32)cc1
InChIInChI=1S/C18H20O3S/c1-14-9-11-17(12-10-14)22(19,20)21-13-16-7-4-6-15-5-2-3-8-18(15)16/h2-3,5,8-12,16H,4,6-7,13H2,1H3
InChIKeyADMICVKNOCRGAY-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate (CID 18411842) is 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCCc3ccccc32)cc1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is ADMICVKNOCRGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-14-9-11-17(12-10-14)22(19,20)21-13-16-7-4-6-15-5-2-3-8-18(15)16/h2-3,5,8-12,16H,4,6-7,13H2,1H3.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate?
1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 316.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18411842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).