(1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane

C17H22O2S — CID 100975064

IUPAC(1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@]1(CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O2S/c1-3-11-17(13(2)14-9-10-15(17)12-14)20(18,19)16-7-5-4-6-8-16/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+,17-/m1/s1
InChIKeyGGNPVGHSNAQPBI-HLLBOEOZSA-N
MW290.43 g/mol
LogP3.99
Rot. Bonds4

About (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane

(1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane (PubChem CID 100975064) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane
PubChem CID100975064
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@]1(CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O2S/c1-3-11-17(13(2)14-9-10-15(17)12-14)20(18,19)16-7-5-4-6-8-16/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+,17-/m1/s1
InChIKeyGGNPVGHSNAQPBI-HLLBOEOZSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane (CID 100975064) is (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane is C=C1[C@@H]2CC[C@@H](C2)[C@]1(CCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane?
The InChIKey is GGNPVGHSNAQPBI-HLLBOEOZSA-N. The full InChI is InChI=1S/C17H22O2S/c1-3-11-17(13(2)14-9-10-15(17)12-14)20(18,19)16-7-5-4-6-8-16/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+,17-/m1/s1.
What are the key properties of (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane?
(1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane has a molecular weight of 290.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane is sourced from PubChem (CID 100975064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).