2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde

C26H45NO3SSn — CID 177388128

IUPAC2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde
SMILESCCCC[Sn](CCCC)(CCCC)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1CC=O
InChIInChI=1S/C14H18NO3S.3C4H9.Sn/c1-11-3-5-14(6-4-11)19(17,18)15-9-12(2)13(10-15)7-8-16;3*1-3-4-2;/h3-6,8,12-13H,2,7,9-10H2,1H3;3*1,3-4H2,2H3;/t12-,13-;;;;/m1..../s1
InChIKeyFSRRRFUHWBYXMH-YSDHDWBOSA-N
MW570.43 g/mol
LogP6.67
Rot. Bonds15

About 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde

2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 177388128) has the molecular formula C26H45NO3SSn and a molecular weight of 570.43 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID177388128
Molecular FormulaC26H45NO3SSn
Molecular Weight570.43 g/mol
Exact Mass571.21
IUPAC Name2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde
SMILESCCCC[Sn](CCCC)(CCCC)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1CC=O
InChIInChI=1S/C14H18NO3S.3C4H9.Sn/c1-11-3-5-14(6-4-11)19(17,18)15-9-12(2)13(10-15)7-8-16;3*1-3-4-2;/h3-6,8,12-13H,2,7,9-10H2,1H3;3*1,3-4H2,2H3;/t12-,13-;;;;/m1..../s1
InChIKeyFSRRRFUHWBYXMH-YSDHDWBOSA-N
XLogP6.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.43
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde
CID 14936724
trimethyl-[[(4E)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethylidene)pyrrolidin-3-ylidene]methyl]silane
CID 45115064
trimethyl-[(Z)-[(4Z)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethylidene)pyrrolidin-3-ylidene]methyl]silane
CID 177387514
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane
CID 11752899
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine
CID 12063563
2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde
CID 54294285
tributyl-[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane
CID 11156581
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde (CID 177388128) is 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde is CCCC[Sn](CCCC)(CCCC)C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1CC=O.
What is the InChIKey of 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is FSRRRFUHWBYXMH-YSDHDWBOSA-N. The full InChI is InChI=1S/C14H18NO3S.3C4H9.Sn/c1-11-3-5-14(6-4-11)19(17,18)15-9-12(2)13(10-15)7-8-16;3*1-3-4-2;/h3-6,8,12-13H,2,7,9-10H2,1H3;3*1,3-4H2,2H3;/t12-,13-;;;;/m1..../s1.
What are the key properties of 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde?
2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 570.43 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 177388128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).