3-(1-adamantyl)propane-1-sulfonyl chloride

C13H21ClO2S — CID 18779226

IUPAC3-(1-adamantyl)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21ClO2S/c14-17(15,16)3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-9H2
InChIKeySIJQBTBXIRKNMI-UHFFFAOYSA-N
MW276.83 g/mol
LogP3.55
Rot. Bonds4

About 3-(1-adamantyl)propane-1-sulfonyl chloride

3-(1-adamantyl)propane-1-sulfonyl chloride (PubChem CID 18779226) has the molecular formula C13H21ClO2S and a molecular weight of 276.83 g/mol. Its IUPAC name is 3-(1-adamantyl)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(1-adamantyl)propane-1-sulfonyl chloride
PubChem CID18779226
Molecular FormulaC13H21ClO2S
Molecular Weight276.83 g/mol
Exact Mass276.10
IUPAC Name3-(1-adamantyl)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21ClO2S/c14-17(15,16)3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-9H2
InChIKeySIJQBTBXIRKNMI-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.83
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)propane-1-sulfonyl chloride?
The IUPAC name of 3-(1-adamantyl)propane-1-sulfonyl chloride (CID 18779226) is 3-(1-adamantyl)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(1-adamantyl)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(1-adamantyl)propane-1-sulfonyl chloride is O=S(=O)(Cl)CCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)propane-1-sulfonyl chloride?
The InChIKey is SIJQBTBXIRKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2S/c14-17(15,16)3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-9H2.
What are the key properties of 3-(1-adamantyl)propane-1-sulfonyl chloride?
3-(1-adamantyl)propane-1-sulfonyl chloride has a molecular weight of 276.83 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)propane-1-sulfonyl chloride is sourced from PubChem (CID 18779226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).