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

C11H20O3S — CID 89385600

IUPAC5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
SMILESCC1CCCC2C1CCCC2S(=O)(=O)O
InChIInChI=1S/C11H20O3S/c1-8-4-2-6-10-9(8)5-3-7-11(10)15(12,13)14/h8-11H,2-7H2,1H3,(H,12,13,14)
InChIKeyZSPBXFJIJDZOFC-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.48
Rot. Bonds1

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

5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid (PubChem CID 89385600) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
PubChem CID89385600
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
SMILESCC1CCCC2C1CCCC2S(=O)(=O)O
InChIInChI=1S/C11H20O3S/c1-8-4-2-6-10-9(8)5-3-7-11(10)15(12,13)14/h8-11H,2-7H2,1H3,(H,12,13,14)
InChIKeyZSPBXFJIJDZOFC-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-1-methyl-2-[(1R)-2-methylcyclopentyl]cyclopentane
CID 91373089
cis-(1R,2S)-1-methyl-2-[(1R,2R)-2-[(1S,2R)-2-[(1S,2S)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane;cis-(1R,2S)-1-methyl-2-[(1S,2S)-2-[(1S,2R)-2-[(1R,2R)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane
CID 157247128
2-methylcyclopropane-1-sulfonic acid
CID 174740813
azane;2-methylcyclopropane-1-sulfonic acid
CID 174740812
2-chlorocyclopentane-1-sulfonic acid
CID 23054186
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid
CID 22762071
2-formylcyclopentane-1-sulfonic acid
CID 175442125
2,3-dimethylcyclohexane-1-sulfonyl chloride
CID 64755034
ethyl-imino-(2-methylcyclopentyl)-oxo-λ6-sulfane
CID 165438507
(2-methylcyclopentyl)methanesulfonic acid
CID 19042340
(1S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 6427449
(2S)-1-cyclopentyl-2-methylcyclopentane
CID 140885757

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid?
The IUPAC name of 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid (CID 89385600) is 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid is CC1CCCC2C1CCCC2S(=O)(=O)O.
What is the InChIKey of 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid?
The InChIKey is ZSPBXFJIJDZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-8-4-2-6-10-9(8)5-3-7-11(10)15(12,13)14/h8-11H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid?
5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid has a molecular weight of 232.34 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 89385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).