3-octylbenzene-1,2-disulfonic acid

C14H22O6S2 — CID 18944592

IUPAC3-octylbenzene-1,2-disulfonic acid
SMILESCCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C14H22O6S2/c1-2-3-4-5-6-7-9-12-10-8-11-13(21(15,16)17)14(12)22(18,19)20/h8,10-11H,2-7,9H2,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyKFLAXJALUPMIFZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.08
Rot. Bonds9

About 3-octylbenzene-1,2-disulfonic acid

3-octylbenzene-1,2-disulfonic acid (PubChem CID 18944592) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-octylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-octylbenzene-1,2-disulfonic acid
PubChem CID18944592
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name3-octylbenzene-1,2-disulfonic acid
SMILESCCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C14H22O6S2/c1-2-3-4-5-6-7-9-12-10-8-11-13(21(15,16)17)14(12)22(18,19)20/h8,10-11H,2-7,9H2,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyKFLAXJALUPMIFZ-UHFFFAOYSA-N
XLogP3.08
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2,3-diheptylbenzenesulfonic acid
CID 122610793
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-dodecylbenzenesulfonic acid;iron
CID 87235143
sodium 2-decylbenzenesulfonic acid
CID 23072893
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512

Frequently Asked Questions

What is the IUPAC name of 3-octylbenzene-1,2-disulfonic acid?
The IUPAC name of 3-octylbenzene-1,2-disulfonic acid (CID 18944592) is 3-octylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 3-octylbenzene-1,2-disulfonic acid?
The canonical SMILES for 3-octylbenzene-1,2-disulfonic acid is CCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-octylbenzene-1,2-disulfonic acid?
The InChIKey is KFLAXJALUPMIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-2-3-4-5-6-7-9-12-10-8-11-13(21(15,16)17)14(12)22(18,19)20/h8,10-11H,2-7,9H2,1H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-octylbenzene-1,2-disulfonic acid?
3-octylbenzene-1,2-disulfonic acid has a molecular weight of 350.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 18944592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).