(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride

C9H15ClO2S — CID 170898907

IUPAC(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride
SMILESCC1(C)[C@H]2CCC(S(=O)(=O)Cl)[C@@H]1C2
InChIInChI=1S/C9H15ClO2S/c1-9(2)6-3-4-8(7(9)5-6)13(10,11)12/h6-8H,3-5H2,1-2H3/t6-,7-,8?/m0/s1
InChIKeyYZVUYPLNFAMNDQ-WPZUCAASSA-N
MW222.74 g/mol
LogP2.38
Rot. Bonds1

About (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride

(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride (PubChem CID 170898907) has the molecular formula C9H15ClO2S and a molecular weight of 222.74 g/mol. Its IUPAC name is (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride.

Molecular Properties

Compound Name(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride
PubChem CID170898907
Molecular FormulaC9H15ClO2S
Molecular Weight222.74 g/mol
Exact Mass222.05
IUPAC Name(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride
SMILESCC1(C)[C@H]2CCC(S(=O)(=O)Cl)[C@@H]1C2
InChIInChI=1S/C9H15ClO2S/c1-9(2)6-3-4-8(7(9)5-6)13(10,11)12/h6-8H,3-5H2,1-2H3/t6-,7-,8?/m0/s1
InChIKeyYZVUYPLNFAMNDQ-WPZUCAASSA-N
XLogP2.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.74
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride?
The IUPAC name of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride (CID 170898907) is (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride.
What is the SMILES notation for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride?
The canonical SMILES for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride is CC1(C)[C@H]2CCC(S(=O)(=O)Cl)[C@@H]1C2.
What is the InChIKey of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride?
The InChIKey is YZVUYPLNFAMNDQ-WPZUCAASSA-N. The full InChI is InChI=1S/C9H15ClO2S/c1-9(2)6-3-4-8(7(9)5-6)13(10,11)12/h6-8H,3-5H2,1-2H3/t6-,7-,8?/m0/s1.
What are the key properties of (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride?
(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride has a molecular weight of 222.74 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,6-dimethylbicyclo[3.1.1]heptane-2-sulfonyl chloride is sourced from PubChem (CID 170898907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).