3-hexadecylanthracene-1,2-disulfonic acid

C30H42O6S2 — CID 150360425

IUPAC3-hexadecylanthracene-1,2-disulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc2cc3ccccc3cc2c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C30H42O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-27-21-24-18-16-17-19-25(24)23-28(27)30(38(34,35)36)29(26)37(31,32)33/h16-19,21-23H,2-15,20H2,1H3,(H,31,32,33)(H,34,35,36)
InChIKeyGVPGBWDDDDFAHX-UHFFFAOYSA-N
MW562.79 g/mol
LogP8.51
Rot. Bonds17

About 3-hexadecylanthracene-1,2-disulfonic acid

3-hexadecylanthracene-1,2-disulfonic acid (PubChem CID 150360425) has the molecular formula C30H42O6S2 and a molecular weight of 562.79 g/mol. Its IUPAC name is 3-hexadecylanthracene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-hexadecylanthracene-1,2-disulfonic acid
PubChem CID150360425
Molecular FormulaC30H42O6S2
Molecular Weight562.79 g/mol
Exact Mass562.24
IUPAC Name3-hexadecylanthracene-1,2-disulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc2cc3ccccc3cc2c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C30H42O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-27-21-24-18-16-17-19-25(24)23-28(27)30(38(34,35)36)29(26)37(31,32)33/h16-19,21-23H,2-15,20H2,1H3,(H,31,32,33)(H,34,35,36)
InChIKeyGVPGBWDDDDFAHX-UHFFFAOYSA-N
XLogP8.51
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
CID 87495207
CID 87495207
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
lithium;1-hexylanthracene;hydride
CID 174350658
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003

Frequently Asked Questions

What is the IUPAC name of 3-hexadecylanthracene-1,2-disulfonic acid?
The IUPAC name of 3-hexadecylanthracene-1,2-disulfonic acid (CID 150360425) is 3-hexadecylanthracene-1,2-disulfonic acid.
What is the SMILES notation for 3-hexadecylanthracene-1,2-disulfonic acid?
The canonical SMILES for 3-hexadecylanthracene-1,2-disulfonic acid is CCCCCCCCCCCCCCCCc1cc2cc3ccccc3cc2c(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-hexadecylanthracene-1,2-disulfonic acid?
The InChIKey is GVPGBWDDDDFAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-27-21-24-18-16-17-19-25(24)23-28(27)30(38(34,35)36)29(26)37(31,32)33/h16-19,21-23H,2-15,20H2,1H3,(H,31,32,33)(H,34,35,36).
What are the key properties of 3-hexadecylanthracene-1,2-disulfonic acid?
3-hexadecylanthracene-1,2-disulfonic acid has a molecular weight of 562.79 g/mol, XLogP of 8.51, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylanthracene-1,2-disulfonic acid is sourced from PubChem (CID 150360425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).