1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid

C11H14O3S — CID 14871586

IUPAC1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1CCCc2ccccc21
InChIInChI=1S/C11H14O3S/c12-15(13,14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,7,10H,3,5-6,8H2,(H,12,13,14)
InChIKeyZEHSKPWKKZMBCX-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.99
Rot. Bonds2

About 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid

1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid (PubChem CID 14871586) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid
PubChem CID14871586
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1CCCc2ccccc21
InChIInChI=1S/C11H14O3S/c12-15(13,14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,7,10H,3,5-6,8H2,(H,12,13,14)
InChIKeyZEHSKPWKKZMBCX-UHFFFAOYSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid (CID 14871586) is 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid is O=S(=O)(O)CC1CCCc2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid?
The InChIKey is ZEHSKPWKKZMBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c12-15(13,14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,7,10H,3,5-6,8H2,(H,12,13,14).
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid?
1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid has a molecular weight of 226.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-ylmethanesulfonic acid is sourced from PubChem (CID 14871586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).