(4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene

C16H18O2S — CID 100980451

IUPAC(4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene
SMILESC[C@]12C=CC[C@H](S(=O)(=O)c3ccccc3)C1=CCC2
InChIInChI=1S/C16H18O2S/c1-16-11-5-9-14(16)15(10-6-12-16)19(17,18)13-7-3-2-4-8-13/h2-4,6-9,12,15H,5,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyKBKLKYFSEFNWET-HOTGVXAUSA-N
MW274.38 g/mol
LogP3.52
Rot. Bonds2

About (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene

(4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene (PubChem CID 100980451) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene.

Molecular Properties

Compound Name(4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene
PubChem CID100980451
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name(4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene
SMILESC[C@]12C=CC[C@H](S(=O)(=O)c3ccccc3)C1=CCC2
InChIInChI=1S/C16H18O2S/c1-16-11-5-9-14(16)15(10-6-12-16)19(17,18)13-7-3-2-4-8-13/h2-4,6-9,12,15H,5,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyKBKLKYFSEFNWET-HOTGVXAUSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzothiophene 1,1-dioxide
CID 69997
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
Benzo(b)thiophene 1,1-dioxide, 3-methyl-
CID 138741
2,3-Dihydro-1lambda6-benzothiophene-1,1-dione
CID 284423
1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471

Frequently Asked Questions

What is the IUPAC name of (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene?
The IUPAC name of (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene (CID 100980451) is (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene.
What is the SMILES notation for (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene?
The canonical SMILES for (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene is C[C@]12C=CC[C@H](S(=O)(=O)c3ccccc3)C1=CCC2.
What is the InChIKey of (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene?
The InChIKey is KBKLKYFSEFNWET-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H18O2S/c1-16-11-5-9-14(16)15(10-6-12-16)19(17,18)13-7-3-2-4-8-13/h2-4,6-9,12,15H,5,10-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene?
(4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene has a molecular weight of 274.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,4,5-tetrahydroindene is sourced from PubChem (CID 100980451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).