(4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid

C12H20O4S — CID 163808522

IUPAC(4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid
SMILESCC1(C)C2C3CCC1(CS(=O)(=O)O)C(O)CC32
InChIInChI=1S/C12H20O4S/c1-11(2)10-7-3-4-12(11,6-17(14,15)16)9(13)5-8(7)10/h7-10,13H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyNLFAWNSQGUNDGX-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.31
Rot. Bonds2

About (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid

(4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid (PubChem CID 163808522) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid.

Molecular Properties

Compound Name(4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid
PubChem CID163808522
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name(4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid
SMILESCC1(C)C2C3CCC1(CS(=O)(=O)O)C(O)CC32
InChIInChI=1S/C12H20O4S/c1-11(2)10-7-3-4-12(11,6-17(14,15)16)9(13)5-8(7)10/h7-10,13H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyNLFAWNSQGUNDGX-UHFFFAOYSA-N
XLogP1.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid?
The IUPAC name of (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid (CID 163808522) is (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid.
What is the SMILES notation for (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid?
The canonical SMILES for (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid is CC1(C)C2C3CCC1(CS(=O)(=O)O)C(O)CC32.
What is the InChIKey of (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid?
The InChIKey is NLFAWNSQGUNDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-11(2)10-7-3-4-12(11,6-17(14,15)16)9(13)5-8(7)10/h7-10,13H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid?
(4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid has a molecular weight of 260.35 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-9,9-dimethyl-5-tricyclo[3.3.1.02,8]nonanyl)methanesulfonic acid is sourced from PubChem (CID 163808522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).