2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid

C14H24O5S2 — CID 134285786

IUPAC2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid
SMILESCC1CC2CC(CC(C)(C(=O)SCCS(=O)(=O)O)C2)C1O
InChIInChI=1S/C14H24O5S2/c1-9-5-10-6-11(12(9)15)8-14(2,7-10)13(16)20-3-4-21(17,18)19/h9-12,15H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyXJPONOBDNWPOFP-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.96
Rot. Bonds4

About 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid

2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid (PubChem CID 134285786) has the molecular formula C14H24O5S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid
PubChem CID134285786
Molecular FormulaC14H24O5S2
Molecular Weight336.48 g/mol
Exact Mass336.11
IUPAC Name2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid
SMILESCC1CC2CC(CC(C)(C(=O)SCCS(=O)(=O)O)C2)C1O
InChIInChI=1S/C14H24O5S2/c1-9-5-10-6-11(12(9)15)8-14(2,7-10)13(16)20-3-4-21(17,18)19/h9-12,15H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyXJPONOBDNWPOFP-UHFFFAOYSA-N
XLogP1.96
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid?
The IUPAC name of 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid (CID 134285786) is 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid.
What is the SMILES notation for 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid?
The canonical SMILES for 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid is CC1CC2CC(CC(C)(C(=O)SCCS(=O)(=O)O)C2)C1O.
What is the InChIKey of 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid?
The InChIKey is XJPONOBDNWPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S2/c1-9-5-10-6-11(12(9)15)8-14(2,7-10)13(16)20-3-4-21(17,18)19/h9-12,15H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid?
2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid has a molecular weight of 336.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid is sourced from PubChem (CID 134285786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).