tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate

C30H44O4S2 — CID 135062728

IUPACtert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate
SMILESCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C30H44O4S2/c1-7-8-9-10-11-12-13-25(22-28(31)34-30(4,5)6)29(35(32)26-18-14-23(2)15-19-26)36(33)27-20-16-24(3)17-21-27/h14-21,25,29H,7-13,22H2,1-6H3/t25-,35+,36+/m1/s1
InChIKeyBAFJHLXGCGVVMR-YZRVVHFXSA-N
MW532.81 g/mol
LogP7.64
Rot. Bonds14

About tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate

tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate (PubChem CID 135062728) has the molecular formula C30H44O4S2 and a molecular weight of 532.81 g/mol. Its IUPAC name is tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate
PubChem CID135062728
Molecular FormulaC30H44O4S2
Molecular Weight532.81 g/mol
Exact Mass532.27
IUPAC Nametert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate
SMILESCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C30H44O4S2/c1-7-8-9-10-11-12-13-25(22-28(31)34-30(4,5)6)29(35(32)26-18-14-23(2)15-19-26)36(33)27-20-16-24(3)17-21-27/h14-21,25,29H,7-13,22H2,1-6H3/t25-,35+,36+/m1/s1
InChIKeyBAFJHLXGCGVVMR-YZRVVHFXSA-N
XLogP7.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
Methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
CID 13050540
6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate?
The IUPAC name of tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate (CID 135062728) is tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate.
What is the SMILES notation for tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate?
The canonical SMILES for tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate is CCCCCCCC[C@H](CC(=O)OC(C)(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate?
The InChIKey is BAFJHLXGCGVVMR-YZRVVHFXSA-N. The full InChI is InChI=1S/C30H44O4S2/c1-7-8-9-10-11-12-13-25(22-28(31)34-30(4,5)6)29(35(32)26-18-14-23(2)15-19-26)36(33)27-20-16-24(3)17-21-27/h14-21,25,29H,7-13,22H2,1-6H3/t25-,35+,36+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate?
tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate has a molecular weight of 532.81 g/mol, XLogP of 7.64, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]undecanoate is sourced from PubChem (CID 135062728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).