3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate

C22H28O4S — CID 11036524

IUPAC3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)C#CCOC(=O)C2C[C@@H]3CCC[C@H](C)[C@@]3(C)C2)cc1
InChIInChI=1S/C22H28O4S/c1-16-8-10-20(11-9-16)27(24,25)13-5-12-26-21(23)18-14-19-7-4-6-17(2)22(19,3)15-18/h8-11,17-19H,4,6-7,12,14-15H2,1-3H3/t17-,18?,19-,22+/m0/s1
InChIKeyUOGYTNQJTPBDDB-ICHYPFNWSA-N
MW388.53 g/mol
LogP4.13
Rot. Bonds3

About 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate

3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate (PubChem CID 11036524) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate
PubChem CID11036524
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)C#CCOC(=O)C2C[C@@H]3CCC[C@H](C)[C@@]3(C)C2)cc1
InChIInChI=1S/C22H28O4S/c1-16-8-10-20(11-9-16)27(24,25)13-5-12-26-21(23)18-14-19-7-4-6-17(2)22(19,3)15-18/h8-11,17-19H,4,6-7,12,14-15H2,1-3H3/t17-,18?,19-,22+/m0/s1
InChIKeyUOGYTNQJTPBDDB-ICHYPFNWSA-N
XLogP4.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187
2-[(3E)-6-fluoro-3-[(4-methylsulfonylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid
CID 71029913
[3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
CID 172689052
methyl 4-[10,13-dimethyl-3-(p-tolylsulfonyloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 495137
[(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate
CID 11269313
tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
CID 134831031
ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 134865071
Ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate
CID 134916415
2-O,2-O'-diethyl 4-O-methyl (3aS,4S,5R,7aR)-5-(benzenesulfonyl)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4-tricarboxylate
CID 134947947
ethyl (1S,2R)-2-(4-methylphenyl)sulfonylspiro[2.5]octane-1-carboxylate
CID 139039678

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate?
The IUPAC name of 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate (CID 11036524) is 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate?
The canonical SMILES for 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate is Cc1ccc(S(=O)(=O)C#CCOC(=O)C2C[C@@H]3CCC[C@H](C)[C@@]3(C)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate?
The InChIKey is UOGYTNQJTPBDDB-ICHYPFNWSA-N. The full InChI is InChI=1S/C22H28O4S/c1-16-8-10-20(11-9-16)27(24,25)13-5-12-26-21(23)18-14-19-7-4-6-17(2)22(19,3)15-18/h8-11,17-19H,4,6-7,12,14-15H2,1-3H3/t17-,18?,19-,22+/m0/s1.
What are the key properties of 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate?
3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylprop-2-ynyl (3aS,7S,7aR)-7,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylate is sourced from PubChem (CID 11036524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).