7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid

C23H36O5S — CID 139594970

IUPAC7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
SMILESCCCCCCC1CCC(CCCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C23H36O5S/c1-2-3-4-7-11-19-14-13-18(10-8-5-6-9-12-23(24)25)21-16-15-20(17-22(19)21)29(26,27)28/h15-19H,2-14H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyFTIHSSALIIRLBS-UHFFFAOYSA-N
MW424.60 g/mol
LogP6.29
Rot. Bonds13

About 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid

7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid (PubChem CID 139594970) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
PubChem CID139594970
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Name7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
SMILESCCCCCCC1CCC(CCCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C23H36O5S/c1-2-3-4-7-11-19-14-13-18(10-8-5-6-9-12-23(24)25)21-16-15-20(17-22(19)21)29(26,27)28/h15-19H,2-14H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyFTIHSSALIIRLBS-UHFFFAOYSA-N
XLogP6.29
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 56.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid?
The IUPAC name of 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid (CID 139594970) is 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid.
What is the SMILES notation for 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid?
The canonical SMILES for 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid is CCCCCCC1CCC(CCCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid?
The InChIKey is FTIHSSALIIRLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5S/c1-2-3-4-7-11-19-14-13-18(10-8-5-6-9-12-23(24)25)21-16-15-20(17-22(19)21)29(26,27)28/h15-19H,2-14H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid?
7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid has a molecular weight of 424.60 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hexyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid is sourced from PubChem (CID 139594970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).