3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

C16H24O5S — CID 59360493

IUPAC3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H24O5S/c17-16(21-4-1-5-22(18,19)20)13-8-11-7-12(13)15-10-3-2-9(6-10)14(11)15/h9-15H,1-8H2,(H,18,19,20)
InChIKeyBBJWTIXXKLCXCL-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.13
Rot. Bonds5

About 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (PubChem CID 59360493) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
PubChem CID59360493
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H24O5S/c17-16(21-4-1-5-22(18,19)20)13-8-11-7-12(13)15-10-3-2-9(6-10)14(11)15/h9-15H,1-8H2,(H,18,19,20)
InChIKeyBBJWTIXXKLCXCL-UHFFFAOYSA-N
XLogP2.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-Difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091860
1,1,3,3,3-Pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
CID 58445680
1,1,3,3,3-Pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 58445681
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid
CID 59409345
3,3,3-Trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 59445727
3,3,3-Trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 59445728
3,3,3-Trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 88859288
1,1-Difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid
CID 88902263
2-[[4-[2-(Cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89099583
1,1-Difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 89150609
1,1,2-Trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonic acid
CID 89595800
3,3,3-Trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 90396266

Frequently Asked Questions

What is the IUPAC name of 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (CID 59360493) is 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is O=C(OCCCS(=O)(=O)O)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is BBJWTIXXKLCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c17-16(21-4-1-5-22(18,19)20)13-8-11-7-12(13)15-10-3-2-9(6-10)14(11)15/h9-15H,1-8H2,(H,18,19,20).
What are the key properties of 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 328.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 59360493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).