(1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C17H24O3S — CID 10828640

IUPAC(1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H24O3S/c1-16(2)13-9-10-17(16,3)15(18)14(13)21(19,20)11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1
InChIKeyGKRXGOJROADRCD-ANQUJSFKSA-N
MW308.44 g/mol
LogP2.79
Rot. Bonds3

About (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 10828640) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID10828640
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H24O3S/c1-16(2)13-9-10-17(16,3)15(18)14(13)21(19,20)11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1
InChIKeyGKRXGOJROADRCD-ANQUJSFKSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 10828640) is (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is GKRXGOJROADRCD-ANQUJSFKSA-N. The full InChI is InChI=1S/C17H24O3S/c1-16(2)13-9-10-17(16,3)15(18)14(13)21(19,20)11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 308.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10828640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).