4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

C17H24O4S — CID 139962000

IUPAC4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESCOC1OC(C)C2C(CS(=O)(=O)c3ccccc3)CCCC12
InChIInChI=1S/C17H24O4S/c1-12-16-13(7-6-10-15(16)17(20-2)21-12)11-22(18,19)14-8-4-3-5-9-14/h3-5,8-9,12-13,15-17H,6-7,10-11H2,1-2H3
InChIKeyHWXSNPAGQIWUHY-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.88
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (PubChem CID 139962000) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
PubChem CID139962000
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESCOC1OC(C)C2C(CS(=O)(=O)c3ccccc3)CCCC12
InChIInChI=1S/C17H24O4S/c1-12-16-13(7-6-10-15(16)17(20-2)21-12)11-22(18,19)14-8-4-3-5-9-14/h3-5,8-9,12-13,15-17H,6-7,10-11H2,1-2H3
InChIKeyHWXSNPAGQIWUHY-UHFFFAOYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran with MolForge

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Related Compounds

(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
(1S,3S,3aS,4R,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 10872566
(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11348684
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
(1S,3aS,4R,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 101203337
[(E,3R)-1-(benzenesulfonyl)-5,5-dimethoxypent-1-en-3-yl]benzene
CID 138972304
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957
(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10936738
2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
CID 11046090
(4R,5S)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 11046091
9-(Benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran
CID 22463404

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The IUPAC name of 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (CID 139962000) is 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is COC1OC(C)C2C(CS(=O)(=O)c3ccccc3)CCCC12.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The InChIKey is HWXSNPAGQIWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-12-16-13(7-6-10-15(16)17(20-2)21-12)11-22(18,19)14-8-4-3-5-9-14/h3-5,8-9,12-13,15-17H,6-7,10-11H2,1-2H3.
What are the key properties of 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran has a molecular weight of 324.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is sourced from PubChem (CID 139962000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).