4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid

C18H24O4S — CID 134464473

IUPAC4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OC2CCC3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H24O4S/c19-23(20,21)17-4-2-16(3-5-17)22-18-6-1-12-7-13-9-14(8-12)11-15(18)10-13/h2-5,12-15,18H,1,6-11H2,(H,19,20,21)
InChIKeyKBAJJWMPSJPGSX-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.92
Rot. Bonds3

About 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid

4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid (PubChem CID 134464473) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid
PubChem CID134464473
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OC2CCC3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H24O4S/c19-23(20,21)17-4-2-16(3-5-17)22-18-6-1-12-7-13-9-14(8-12)11-15(18)10-13/h2-5,12-15,18H,1,6-11H2,(H,19,20,21)
InChIKeyKBAJJWMPSJPGSX-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid
CID 155275641
(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane
CID 11859471
2-[4-(2-adamantyloxy)phenoxy]adamantane
CID 90418734
4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid
CID 164731936
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
[4-[4-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398578
[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 129376545
[4-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398577
4-(cycloicosanecarbonyloxy)benzenesulfonic acid
CID 56638838
2-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]acetic acid
CID 117094897
CID 171608358
CID 171608358
3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid
CID 89394854

Frequently Asked Questions

What is the IUPAC name of 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid?
The IUPAC name of 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid (CID 134464473) is 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid?
The canonical SMILES for 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid is O=S(=O)(O)c1ccc(OC2CCC3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid?
The InChIKey is KBAJJWMPSJPGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c19-23(20,21)17-4-2-16(3-5-17)22-18-6-1-12-7-13-9-14(8-12)11-15(18)10-13/h2-5,12-15,18H,1,6-11H2,(H,19,20,21).
What are the key properties of 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid?
4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid has a molecular weight of 336.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid is sourced from PubChem (CID 134464473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).