4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid

C14H26O3S — CID 159281665

IUPAC4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid
SMILESCC1[C@H](CCCCS(=O)(=O)O)CC2C[C@H]1C2(C)C
InChIInChI=1S/C14H26O3S/c1-10-11(6-4-5-7-18(15,16)17)8-12-9-13(10)14(12,2)3/h10-13H,4-9H2,1-3H3,(H,15,16,17)/t10?,11-,12?,13-/m1/s1
InChIKeyWUABSSOVHHBDAQ-POOIEITISA-N
MW274.43 g/mol
LogP3.36
Rot. Bonds5

About 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid

4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid (PubChem CID 159281665) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid
PubChem CID159281665
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid
SMILESCC1[C@H](CCCCS(=O)(=O)O)CC2C[C@H]1C2(C)C
InChIInChI=1S/C14H26O3S/c1-10-11(6-4-5-7-18(15,16)17)8-12-9-13(10)14(12,2)3/h10-13H,4-9H2,1-3H3,(H,15,16,17)/t10?,11-,12?,13-/m1/s1
InChIKeyWUABSSOVHHBDAQ-POOIEITISA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid with MolForge

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Related Compounds

(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol
CID 45097192
4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid
CID 58053016
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanamine
CID 124915343
4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
CID 58052678
(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
CID 57070071
2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
CID 57080665
2-methyl-4-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
CID 57214360
4-(4-methylcyclohexyl)butane-1-sulfonic acid
CID 58052902
2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one
CID 67892439
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 90473657
octane-1,8-disulfonic acid
CID 18172926

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid?
The IUPAC name of 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid (CID 159281665) is 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid is CC1[C@H](CCCCS(=O)(=O)O)CC2C[C@H]1C2(C)C.
What is the InChIKey of 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid?
The InChIKey is WUABSSOVHHBDAQ-POOIEITISA-N. The full InChI is InChI=1S/C14H26O3S/c1-10-11(6-4-5-7-18(15,16)17)8-12-9-13(10)14(12,2)3/h10-13H,4-9H2,1-3H3,(H,15,16,17)/t10?,11-,12?,13-/m1/s1.
What are the key properties of 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid?
4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid has a molecular weight of 274.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid is sourced from PubChem (CID 159281665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).