3-hexylazulene-1-sulfonic acid

C16H20O3S — CID 102439861

IUPAC3-hexylazulene-1-sulfonic acid
SMILESCCCCCCc1cc(S(=O)(=O)O)c2cccccc1-2
InChIInChI=1S/C16H20O3S/c1-2-3-4-6-9-13-12-16(20(17,18)19)15-11-8-5-7-10-14(13)15/h5,7-8,10-12H,2-4,6,9H2,1H3,(H,17,18,19)
InChIKeyKYBIBEDULBFIIG-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.16
Rot. Bonds6

About 3-hexylazulene-1-sulfonic acid

3-hexylazulene-1-sulfonic acid (PubChem CID 102439861) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-hexylazulene-1-sulfonic acid.

Molecular Properties

Compound Name3-hexylazulene-1-sulfonic acid
PubChem CID102439861
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name3-hexylazulene-1-sulfonic acid
SMILESCCCCCCc1cc(S(=O)(=O)O)c2cccccc1-2
InChIInChI=1S/C16H20O3S/c1-2-3-4-6-9-13-12-16(20(17,18)19)15-11-8-5-7-10-14(13)15/h5,7-8,10-12H,2-4,6,9H2,1H3,(H,17,18,19)
InChIKeyKYBIBEDULBFIIG-UHFFFAOYSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.16
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

sodium;hydride;3-propylazulene-1-sulfonic acid
CID 173410136
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CID 14818387
sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid
CID 173409983
3-butylazulene-1-sulfonyl chloride
CID 11778555
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983
sodium 2-decylbenzenesulfonic acid
CID 23072893
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
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Frequently Asked Questions

What is the IUPAC name of 3-hexylazulene-1-sulfonic acid?
The IUPAC name of 3-hexylazulene-1-sulfonic acid (CID 102439861) is 3-hexylazulene-1-sulfonic acid.
What is the SMILES notation for 3-hexylazulene-1-sulfonic acid?
The canonical SMILES for 3-hexylazulene-1-sulfonic acid is CCCCCCc1cc(S(=O)(=O)O)c2cccccc1-2.
What is the InChIKey of 3-hexylazulene-1-sulfonic acid?
The InChIKey is KYBIBEDULBFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-3-4-6-9-13-12-16(20(17,18)19)15-11-8-5-7-10-14(13)15/h5,7-8,10-12H,2-4,6,9H2,1H3,(H,17,18,19).
What are the key properties of 3-hexylazulene-1-sulfonic acid?
3-hexylazulene-1-sulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylazulene-1-sulfonic acid is sourced from PubChem (CID 102439861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).