hexyl 4-hydroxynaphthalene-1-sulfonate

C16H20O4S — CID 23325951

IUPAChexyl 4-hydroxynaphthalene-1-sulfonate
SMILESCCCCCCOS(=O)(=O)c1ccc(O)c2ccccc12
InChIInChI=1S/C16H20O4S/c1-2-3-4-7-12-20-21(18,19)16-11-10-15(17)13-8-5-6-9-14(13)16/h5-6,8-11,17H,2-4,7,12H2,1H3
InChIKeyXSUZUYJTZSLSDA-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.83
Rot. Bonds7

About hexyl 4-hydroxynaphthalene-1-sulfonate

hexyl 4-hydroxynaphthalene-1-sulfonate (PubChem CID 23325951) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is hexyl 4-hydroxynaphthalene-1-sulfonate.

Molecular Properties

Compound Namehexyl 4-hydroxynaphthalene-1-sulfonate
PubChem CID23325951
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namehexyl 4-hydroxynaphthalene-1-sulfonate
SMILESCCCCCCOS(=O)(=O)c1ccc(O)c2ccccc12
InChIInChI=1S/C16H20O4S/c1-2-3-4-7-12-20-21(18,19)16-11-10-15(17)13-8-5-6-9-14(13)16/h5-6,8-11,17H,2-4,7,12H2,1H3
InChIKeyXSUZUYJTZSLSDA-UHFFFAOYSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
dioctyl naphthalene-1,2-disulfonate
CID 154410963
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
CID 88758961
CID 88758961
tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 57352872
CID 57352872
CID 173257865
CID 173257865
CID 157196428
CID 157196428

Frequently Asked Questions

What is the IUPAC name of hexyl 4-hydroxynaphthalene-1-sulfonate?
The IUPAC name of hexyl 4-hydroxynaphthalene-1-sulfonate (CID 23325951) is hexyl 4-hydroxynaphthalene-1-sulfonate.
What is the SMILES notation for hexyl 4-hydroxynaphthalene-1-sulfonate?
The canonical SMILES for hexyl 4-hydroxynaphthalene-1-sulfonate is CCCCCCOS(=O)(=O)c1ccc(O)c2ccccc12.
What is the InChIKey of hexyl 4-hydroxynaphthalene-1-sulfonate?
The InChIKey is XSUZUYJTZSLSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-2-3-4-7-12-20-21(18,19)16-11-10-15(17)13-8-5-6-9-14(13)16/h5-6,8-11,17H,2-4,7,12H2,1H3.
What are the key properties of hexyl 4-hydroxynaphthalene-1-sulfonate?
hexyl 4-hydroxynaphthalene-1-sulfonate has a molecular weight of 308.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-hydroxynaphthalene-1-sulfonate is sourced from PubChem (CID 23325951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).