[(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene

C21H22O4S2 — CID 102328450

IUPAC[(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene
SMILESCC(C)(C)C#C[C@H]1CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22O4S2/c1-20(2,3)15-14-17-16-21(17,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13,17H,16H2,1-3H3/t17-/m0/s1
InChIKeyUFMMXZLZYKBTJE-KRWDZBQOSA-N
MW402.54 g/mol
LogP3.70
Rot. Bonds4

About [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene

[(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene (PubChem CID 102328450) has the molecular formula C21H22O4S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene.

Molecular Properties

Compound Name[(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene
PubChem CID102328450
Molecular FormulaC21H22O4S2
Molecular Weight402.54 g/mol
Exact Mass402.10
IUPAC Name[(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene
SMILESCC(C)(C)C#C[C@H]1CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22O4S2/c1-20(2,3)15-14-17-16-21(17,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13,17H,16H2,1-3H3/t17-/m0/s1
InChIKeyUFMMXZLZYKBTJE-KRWDZBQOSA-N
XLogP3.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene
CID 134117089
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene
CID 102329851
2-[(1R,2R)-2-(benzenesulfonyl)-2-(trimethylsilylmethyl)cyclopropyl]ethanol
CID 23254499
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
[(1S,2S)-2-(benzenesulfonyl)-2-methylcyclopropyl]-triphenylsilane
CID 11004939
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
CID 10870308
[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene
CID 102329862
3,3-bis(benzenesulfonyl)-4-ethenyloxane
CID 10982074

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene?
The IUPAC name of [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene (CID 102328450) is [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene.
What is the SMILES notation for [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene?
The canonical SMILES for [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene is CC(C)(C)C#C[C@H]1CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene?
The InChIKey is UFMMXZLZYKBTJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22O4S2/c1-20(2,3)15-14-17-16-21(17,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13,17H,16H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene?
[(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene has a molecular weight of 402.54 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene is sourced from PubChem (CID 102328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).