1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C23H38O7S3 — CID 153470165

IUPAC1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)C(S(=O)(=O)C1CCCCC1)S(=O)(=O)C1CCCCC1)C(=O)C2
InChIInChI=1S/C23H38O7S3/c1-22(2)17-13-14-23(22,20(24)15-17)16-31(25,26)21(32(27,28)18-9-5-3-6-10-18)33(29,30)19-11-7-4-8-12-19/h17-19,21H,3-16H2,1-2H3
InChIKeyNFVCIEWSUPGINA-UHFFFAOYSA-N
MW522.75 g/mol
LogP3.58
Rot. Bonds7

About 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 153470165) has the molecular formula C23H38O7S3 and a molecular weight of 522.75 g/mol. Its IUPAC name is 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID153470165
Molecular FormulaC23H38O7S3
Molecular Weight522.75 g/mol
Exact Mass522.18
IUPAC Name1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)C(S(=O)(=O)C1CCCCC1)S(=O)(=O)C1CCCCC1)C(=O)C2
InChIInChI=1S/C23H38O7S3/c1-22(2)17-13-14-23(22,20(24)15-17)16-31(25,26)21(32(27,28)18-9-5-3-6-10-18)33(29,30)19-11-7-4-8-12-19/h17-19,21H,3-16H2,1-2H3
InChIKeyNFVCIEWSUPGINA-UHFFFAOYSA-N
XLogP3.58
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 153470165) is 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)C(S(=O)(=O)C1CCCCC1)S(=O)(=O)C1CCCCC1)C(=O)C2.
What is the InChIKey of 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is NFVCIEWSUPGINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O7S3/c1-22(2)17-13-14-23(22,20(24)15-17)16-31(25,26)21(32(27,28)18-9-5-3-6-10-18)33(29,30)19-11-7-4-8-12-19/h17-19,21H,3-16H2,1-2H3.
What are the key properties of 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 522.75 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(cyclohexylsulfonyl)methylsulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 153470165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).