2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid

C12H14O4S — CID 71189949

IUPAC2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C1C=CCC2C=CC=CC21
InChIInChI=1S/C12H14O4S/c13-12(14)8-17(15,16)11-7-3-5-9-4-1-2-6-10(9)11/h1-4,6-7,9-11H,5,8H2,(H,13,14)
InChIKeyOAZMHDRGCUMOAX-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.17
Rot. Bonds3

About 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid

2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid (PubChem CID 71189949) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid
PubChem CID71189949
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C1C=CCC2C=CC=CC21
InChIInChI=1S/C12H14O4S/c13-12(14)8-17(15,16)11-7-3-5-9-4-1-2-6-10(9)11/h1-4,6-7,9-11H,5,8H2,(H,13,14)
InChIKeyOAZMHDRGCUMOAX-UHFFFAOYSA-N
XLogP1.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid?
The IUPAC name of 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid (CID 71189949) is 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid.
What is the SMILES notation for 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid?
The canonical SMILES for 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)C1C=CCC2C=CC=CC21.
What is the InChIKey of 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid?
The InChIKey is OAZMHDRGCUMOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-12(14)8-17(15,16)11-7-3-5-9-4-1-2-6-10(9)11/h1-4,6-7,9-11H,5,8H2,(H,13,14).
What are the key properties of 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid?
2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid has a molecular weight of 254.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,4a,8a-tetrahydronaphthalen-1-ylsulfonyl)acetic acid is sourced from PubChem (CID 71189949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).