3-(1-adamantyl)-3-oxopropane-1-sulfonate

C13H19O4S- — CID 156663669

IUPAC3-(1-adamantyl)-3-oxopropane-1-sulfonate
SMILESO=C(CCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O4S/c14-12(1-2-18(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,15,16,17)/p-1
InChIKeyWBLJWBXNQQQSCV-UHFFFAOYSA-M
MW271.36 g/mol
LogP1.71
Rot. Bonds4

About 3-(1-adamantyl)-3-oxopropane-1-sulfonate

3-(1-adamantyl)-3-oxopropane-1-sulfonate (PubChem CID 156663669) has the molecular formula C13H19O4S- and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(1-adamantyl)-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name3-(1-adamantyl)-3-oxopropane-1-sulfonate
PubChem CID156663669
Molecular FormulaC13H19O4S-
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-(1-adamantyl)-3-oxopropane-1-sulfonate
SMILESO=C(CCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O4S/c14-12(1-2-18(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,15,16,17)/p-1
InChIKeyWBLJWBXNQQQSCV-UHFFFAOYSA-M
XLogP1.71
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Adamantyl)-2-sulfanylethanone
CID 88828294
3-(1-Adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate
CID 58100439
3-(1-Adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonic acid
CID 58100440
3-(1-Adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate
CID 58122739
3-(1-Adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonic acid
CID 58122740
4-Oxo-1-adamantyl difluoromethanesulfonic acid
CID 86647097
1,1-Difluoro-2-(4-oxo-1-adamantyl)ethanesulfonic acid
CID 88902047
2-(1-Adamantyl)-1-fluoro-2-oxoethanesulfonic acid
CID 89457841
5-(1-Adamantyl)-1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid
CID 90108122
3-(1-Adamantyl)-1-fluoro-2-oxopropane-1-sulfonic acid
CID 90268246
4-(1-Adamantyl)-1,1-difluoro-4-oxo-2-(trifluoromethyl)butane-1-sulfonic acid
CID 90350367
1,1,2-Trifluoro-2-(4-oxo-1-adamantyl)ethanesulfonic acid
CID 117980487

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-3-oxopropane-1-sulfonate?
The IUPAC name of 3-(1-adamantyl)-3-oxopropane-1-sulfonate (CID 156663669) is 3-(1-adamantyl)-3-oxopropane-1-sulfonate.
What is the SMILES notation for 3-(1-adamantyl)-3-oxopropane-1-sulfonate?
The canonical SMILES for 3-(1-adamantyl)-3-oxopropane-1-sulfonate is O=C(CCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-3-oxopropane-1-sulfonate?
The InChIKey is WBLJWBXNQQQSCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O4S/c14-12(1-2-18(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,15,16,17)/p-1.
What are the key properties of 3-(1-adamantyl)-3-oxopropane-1-sulfonate?
3-(1-adamantyl)-3-oxopropane-1-sulfonate has a molecular weight of 271.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-3-oxopropane-1-sulfonate is sourced from PubChem (CID 156663669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).