1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid

C10H18O6S2 — CID 22762071

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid
SMILESO=S(=O)(O)C1CCC2C(CCCC2S(=O)(=O)O)C1
InChIInChI=1S/C10H18O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h7-10H,1-6H2,(H,11,12,13)(H,14,15,16)
InChIKeyBEAJPWDBYNIURC-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.10
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid (PubChem CID 22762071) has the molecular formula C10H18O6S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid
PubChem CID22762071
Molecular FormulaC10H18O6S2
Molecular Weight298.38 g/mol
Exact Mass298.05
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid
SMILESO=S(=O)(O)C1CCC2C(CCCC2S(=O)(=O)O)C1
InChIInChI=1S/C10H18O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h7-10H,1-6H2,(H,11,12,13)(H,14,15,16)
InChIKeyBEAJPWDBYNIURC-UHFFFAOYSA-N
XLogP1.10
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid
CID 89040753
cyclopropanesulfonic acid
CID 10419166
trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
CID 130964743
5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 89385600
2-chlorocyclopentane-1-sulfonic acid
CID 23054186
cyclopentanesulfonic acid
CID 15707015
2-formylcyclopentane-1-sulfonic acid
CID 175442125
8-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,6-trisulfonic acid
CID 57210909
3-ethylcyclopentane-1-sulfonic acid
CID 146965844
(1R,2R,4S,8S)-tricyclo[6.1.0.02,4]nonane
CID 10964484
cyclohexylcyclohexane;sulfuric acid
CID 67093853
tricyclo[4.4.0.02,8]decane
CID 585864

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid (CID 22762071) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid is O=S(=O)(O)C1CCC2C(CCCC2S(=O)(=O)O)C1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid?
The InChIKey is BEAJPWDBYNIURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h7-10H,1-6H2,(H,11,12,13)(H,14,15,16).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid has a molecular weight of 298.38 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid is sourced from PubChem (CID 22762071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).