(1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol

C19H18O3S2 — CID 177393995

IUPAC(1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol
SMILESO=S(=O)(c1ccccc1)[C@@]12[C@@H]3[C@@H](O)[C@@H](C[C@@H]31)[C@H]2Sc1ccccc1
InChIInChI=1S/C19H18O3S2/c20-17-14-11-15-16(17)19(15,18(14)23-12-7-3-1-4-8-12)24(21,22)13-9-5-2-6-10-13/h1-10,14-18,20H,11H2/t14-,15+,16+,17+,18-,19-/m1/s1
InChIKeyYDQAYCSSSUDAOT-GFAIHXBESA-N
MW358.48 g/mol
LogP3.00
Rot. Bonds4

About (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol

(1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol (PubChem CID 177393995) has the molecular formula C19H18O3S2 and a molecular weight of 358.48 g/mol. Its IUPAC name is (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol
PubChem CID177393995
Molecular FormulaC19H18O3S2
Molecular Weight358.48 g/mol
Exact Mass358.07
IUPAC Name(1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol
SMILESO=S(=O)(c1ccccc1)[C@@]12[C@@H]3[C@@H](O)[C@@H](C[C@@H]31)[C@H]2Sc1ccccc1
InChIInChI=1S/C19H18O3S2/c20-17-14-11-15-16(17)19(15,18(14)23-12-7-3-1-4-8-12)24(21,22)13-9-5-2-6-10-13/h1-10,14-18,20H,11H2/t14-,15+,16+,17+,18-,19-/m1/s1
InChIKeyYDQAYCSSSUDAOT-GFAIHXBESA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol?
The IUPAC name of (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol (CID 177393995) is (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol.
What is the SMILES notation for (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol?
The canonical SMILES for (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol is O=S(=O)(c1ccccc1)[C@@]12[C@@H]3[C@@H](O)[C@@H](C[C@@H]31)[C@H]2Sc1ccccc1.
What is the InChIKey of (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol?
The InChIKey is YDQAYCSSSUDAOT-GFAIHXBESA-N. The full InChI is InChI=1S/C19H18O3S2/c20-17-14-11-15-16(17)19(15,18(14)23-12-7-3-1-4-8-12)24(21,22)13-9-5-2-6-10-13/h1-10,14-18,20H,11H2/t14-,15+,16+,17+,18-,19-/m1/s1.
What are the key properties of (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol?
(1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol has a molecular weight of 358.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,6S,7R)-1-(benzenesulfonyl)-7-phenylsulfanyltricyclo[2.2.1.02,6]heptan-3-ol is sourced from PubChem (CID 177393995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).