(3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene

C18H20O3S — CID 166446014

IUPAC(3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene
SMILESCC1(C)O[C@H](CS(=O)(=O)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C18H20O3S/c1-18(2)17-11-7-6-8-14(17)12-15(21-18)13-22(19,20)16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyBENSWMWXYWQCQA-HNNXBMFYSA-N
MW316.42 g/mol
LogP3.34
Rot. Bonds3

About (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene

(3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene (PubChem CID 166446014) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene
PubChem CID166446014
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene
SMILESCC1(C)O[C@H](CS(=O)(=O)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C18H20O3S/c1-18(2)17-11-7-6-8-14(17)12-15(21-18)13-22(19,20)16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1
InChIKeyBENSWMWXYWQCQA-HNNXBMFYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene?
The IUPAC name of (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene (CID 166446014) is (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene.
What is the SMILES notation for (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene?
The canonical SMILES for (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene is CC1(C)O[C@H](CS(=O)(=O)c2ccccc2)Cc2ccccc21.
What is the InChIKey of (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene?
The InChIKey is BENSWMWXYWQCQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-18(2)17-11-7-6-8-14(17)12-15(21-18)13-22(19,20)16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene?
(3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene has a molecular weight of 316.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonylmethyl)-1,1-dimethyl-3,4-dihydroisochromene is sourced from PubChem (CID 166446014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).