5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid

C21H32O5S — CID 139594408

IUPAC5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
SMILESCCCCCCC1CCC(CCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C21H32O5S/c1-2-3-4-5-8-17-12-11-16(9-6-7-10-21(22)23)19-14-13-18(15-20(17)19)27(24,25)26/h13-17H,2-12H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyBRDFAMGDNFULLL-UHFFFAOYSA-N
MW396.55 g/mol
LogP5.51
Rot. Bonds11

About 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid

5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid (PubChem CID 139594408) has the molecular formula C21H32O5S and a molecular weight of 396.55 g/mol. Its IUPAC name is 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
PubChem CID139594408
Molecular FormulaC21H32O5S
Molecular Weight396.55 g/mol
Exact Mass396.20
IUPAC Name5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
SMILESCCCCCCC1CCC(CCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C21H32O5S/c1-2-3-4-5-8-17-12-11-16(9-6-7-10-21(22)23)19-14-13-18(15-20(17)19)27(24,25)26/h13-17H,2-12H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyBRDFAMGDNFULLL-UHFFFAOYSA-N
XLogP5.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic 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 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid?
The IUPAC name of 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid (CID 139594408) is 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid.
What is the SMILES notation for 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid?
The canonical SMILES for 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid is CCCCCCC1CCC(CCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid?
The InChIKey is BRDFAMGDNFULLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5S/c1-2-3-4-5-8-17-12-11-16(9-6-7-10-21(22)23)19-14-13-18(15-20(17)19)27(24,25)26/h13-17H,2-12H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid?
5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid has a molecular weight of 396.55 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid is sourced from PubChem (CID 139594408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).