tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate

C31H46O4S2 — CID 135063504

IUPACtert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate
SMILESCCCCCCCC[C@H](C(C)C(=O)OC(C)(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C31H46O4S2/c1-8-9-10-11-12-13-14-28(25(4)29(32)35-31(5,6)7)30(36(33)26-19-15-23(2)16-20-26)37(34)27-21-17-24(3)18-22-27/h15-22,25,28,30H,8-14H2,1-7H3/t25?,28-,36+,37+/m1/s1
InChIKeyLFFZRCZDODXVLL-CSYJMRHRSA-N
MW546.84 g/mol
LogP7.89
Rot. Bonds14

About tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate

tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate (PubChem CID 135063504) has the molecular formula C31H46O4S2 and a molecular weight of 546.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate
PubChem CID135063504
Molecular FormulaC31H46O4S2
Molecular Weight546.84 g/mol
Exact Mass546.28
IUPAC Nametert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate
SMILESCCCCCCCC[C@H](C(C)C(=O)OC(C)(C)C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C31H46O4S2/c1-8-9-10-11-12-13-14-28(25(4)29(32)35-31(5,6)7)30(36(33)26-19-15-23(2)16-20-26)37(34)27-21-17-24(3)18-22-27/h15-22,25,28,30H,8-14H2,1-7H3/t25?,28-,36+,37+/m1/s1
InChIKeyLFFZRCZDODXVLL-CSYJMRHRSA-N
XLogP7.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
CID 13050540
trans-Dihydrorofecoxib
CID 44323766
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
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
Dihydro-Rofecoxib
CID 74994976
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
CID 16755364
2-(4-Fluorophenyl)-4-methylsulfanyl-3-(4-methylsulfanylphenyl)-4-methylsulfinylbutanoic acid
CID 21934100

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate?
The IUPAC name of tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate (CID 135063504) is tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate.
What is the SMILES notation for tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate?
The canonical SMILES for tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate is CCCCCCCC[C@H](C(C)C(=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]-2-methylundecanoate?
The InChIKey is LFFZRCZDODXVLL-CSYJMRHRSA-N. The full InChI is InChI=1S/C31H46O4S2/c1-8-9-10-11-12-13-14-28(25(4)29(32)35-31(5,6)7)30(36(33)26-19-15-23(2)16-20-26)37(34)27-21-17-24(3)18-22-27/h15-22,25,28,30H,8-14H2,1-7H3/t25?,28-,36+,37+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate?
tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate has a molecular weight of 546.84 g/mol, XLogP of 7.89, 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]-2-methylundecanoate is sourced from PubChem (CID 135063504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).