8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

C16H24O3S — CID 71384670

IUPAC8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESCCCCCCC1CCCc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H24O3S/c1-2-3-4-5-7-13-8-6-9-14-10-11-15(12-16(13)14)20(17,18)19/h10-13H,2-9H2,1H3,(H,17,18,19)
InChIKeyQSMDXIDVLYJSMI-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.32
Rot. Bonds6

About 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (PubChem CID 71384670) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
PubChem CID71384670
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESCCCCCCC1CCCc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H24O3S/c1-2-3-4-5-7-13-8-6-9-14-10-11-15(12-16(13)14)20(17,18)19/h10-13H,2-9H2,1H3,(H,17,18,19)
InChIKeyQSMDXIDVLYJSMI-UHFFFAOYSA-N
XLogP4.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.32
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

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CID 58420594
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CID 142978184
(1R)-1-hexadecyl-2,3-dihydro-1H-indene
CID 98094176
1-[2-[(1R)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]-3-propylurea
CID 67628500
2-decylcyclopentan-1-one
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3-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-amine
CID 19086086
1-octyl-1,2,3,4-tetrahydroacridine
CID 54330566
8-(1,2,3,4-tetrahydronaphthalen-1-yl)octan-2-one
CID 141082859
7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 175738988
1-[2-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-3-propylurea
CID 22879761
2,16-dihexyl-29,31-dimethoxytricyclo[24.2.2.212,15]dotriaconta-1(29),12(32),13,15(31),26(30),27-hexaene-13,27-diol
CID 101261637
2-[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethanamine
CID 67627169

Frequently Asked Questions

What is the IUPAC name of 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The IUPAC name of 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (CID 71384670) is 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The canonical SMILES for 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is CCCCCCC1CCCc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The InChIKey is QSMDXIDVLYJSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-2-3-4-5-7-13-8-6-9-14-10-11-15(12-16(13)14)20(17,18)19/h10-13H,2-9H2,1H3,(H,17,18,19).
What are the key properties of 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid has a molecular weight of 296.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 71384670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).