1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid

C17H25FO3S — CID 88917228

IUPAC1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid
SMILESCC(F)(CC1CCC=C2C=C3CCCCC3CC21)S(=O)(=O)O
InChIInChI=1S/C17H25FO3S/c1-17(18,22(19,20)21)11-15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h7,9,13,15-16H,2-6,8,10-11H2,1H3,(H,19,20,21)
InChIKeyIYJZHTUCOAPBGI-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.42
Rot. Bonds3

About 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid

1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid (PubChem CID 88917228) has the molecular formula C17H25FO3S and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid
PubChem CID88917228
Molecular FormulaC17H25FO3S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC Name1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid
SMILESCC(F)(CC1CCC=C2C=C3CCCCC3CC21)S(=O)(=O)O
InChIInChI=1S/C17H25FO3S/c1-17(18,22(19,20)21)11-15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h7,9,13,15-16H,2-6,8,10-11H2,1H3,(H,19,20,21)
InChIKeyIYJZHTUCOAPBGI-UHFFFAOYSA-N
XLogP4.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic 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 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid (CID 88917228) is 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid is CC(F)(CC1CCC=C2C=C3CCCCC3CC21)S(=O)(=O)O.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid?
The InChIKey is IYJZHTUCOAPBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO3S/c1-17(18,22(19,20)21)11-15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h7,9,13,15-16H,2-6,8,10-11H2,1H3,(H,19,20,21).
What are the key properties of 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid?
1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid has a molecular weight of 328.45 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a,9,9a-decahydroanthracen-1-yl)-2-fluoropropane-2-sulfonic acid is sourced from PubChem (CID 88917228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).