4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid

C11H18O4S — CID 147261937

IUPAC4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid
SMILESCC1CC(S(=O)(=O)O)C2=C(CCCC2)C1O
InChIInChI=1S/C11H18O4S/c1-7-6-10(16(13,14)15)8-4-2-3-5-9(8)11(7)12/h7,10-12H,2-6H2,1H3,(H,13,14,15)
InChIKeyCOSRSXACWWOXFF-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.51
Rot. Bonds1

About 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid

4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid (PubChem CID 147261937) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid
PubChem CID147261937
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid
SMILESCC1CC(S(=O)(=O)O)C2=C(CCCC2)C1O
InChIInChI=1S/C11H18O4S/c1-7-6-10(16(13,14)15)8-4-2-3-5-9(8)11(7)12/h7,10-12H,2-6H2,1H3,(H,13,14,15)
InChIKeyCOSRSXACWWOXFF-UHFFFAOYSA-N
XLogP1.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061914
(3-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate
CID 20692273
4-Hydroxy-3-methyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-sulfonic acid
CID 141920064
Argon;(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinate
CID 158091016
(3R,6R,7S,8aS)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061915
(3R,6R,7S)-3,6-dimethyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10353884
(3R,6R,7S)-6-butyl-3-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10378911
(3S,6S,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10945187
(3S,6R,7R)-6-methyl-1,1-dioxo-3-propyl-3,4,5,6,7,8-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11118809
(3-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)methanesulfinic acid
CID 20692274
(3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 56935446
6-(3-Hydroxybutyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
CID 165458952

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid (CID 147261937) is 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid is CC1CC(S(=O)(=O)O)C2=C(CCCC2)C1O.
What is the InChIKey of 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid?
The InChIKey is COSRSXACWWOXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-7-6-10(16(13,14)15)8-4-2-3-5-9(8)11(7)12/h7,10-12H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid?
4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid has a molecular weight of 246.33 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 147261937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).