4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid

C14H20O3S — CID 142978184

IUPAC4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCC1CCCc2ccccc21
InChIInChI=1S/C14H20O3S/c15-18(16,17)11-4-3-7-13-9-5-8-12-6-1-2-10-14(12)13/h1-2,6,10,13H,3-5,7-9,11H2,(H,15,16,17)
InChIKeyALMNJETVVVLOHQ-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.16
Rot. Bonds5

About 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid

4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid (PubChem CID 142978184) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid
PubChem CID142978184
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCC1CCCc2ccccc21
InChIInChI=1S/C14H20O3S/c15-18(16,17)11-4-3-7-13-9-5-8-12-6-1-2-10-14(12)13/h1-2,6,10,13H,3-5,7-9,11H2,(H,15,16,17)
InChIKeyALMNJETVVVLOHQ-UHFFFAOYSA-N
XLogP3.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

5-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
CID 71387603
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
7-(1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
CID 70165962
8-(1,2,3,4-tetrahydronaphthalen-1-yl)octan-2-one
CID 141082859
1-(5-chloropentyl)-1,2,3,4-tetrahydronaphthalene
CID 10561836
(1R)-1-(5-chloropentyl)-1,2,3,4-tetrahydronaphthalene
CID 129384630
5-pentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 58420594
1-(4-chloro-5-methylhexyl)-1,2,3,4-tetrahydronaphthalene
CID 64508890
1-(iodomethyl)-1,2,3,4-tetrahydronaphthalene
CID 2763030
1-(bromomethyl)-1,2,3,4-tetrahydronaphthalene
CID 13067239
N-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]cyclopropanecarboxamide
CID 22922689
8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 71384670

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid (CID 142978184) is 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCCC1CCCc2ccccc21.
What is the InChIKey of 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid?
The InChIKey is ALMNJETVVVLOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c15-18(16,17)11-4-3-7-13-9-5-8-12-6-1-2-10-14(12)13/h1-2,6,10,13H,3-5,7-9,11H2,(H,15,16,17).
What are the key properties of 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid?
4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid has a molecular weight of 268.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydronaphthalen-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 142978184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).