[(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate

C21H28O4S — CID 11360944

IUPAC[(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[14CH2][C@H](C)[C@H](OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H28O4S/c1-16(2)21(24-15-19-8-6-5-7-9-19)18(4)14-25-26(22,23)20-12-10-17(3)11-13-20/h5-13,16,18,21H,14-15H2,1-4H3/t18-,21+/m0/s1/i14+2
InChIKeyNAIHKPIAXHHWHA-IASQSOOVSA-N
MW378.51 g/mol
LogP4.58
Rot. Bonds9

About [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate

[(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate (PubChem CID 11360944) has the molecular formula C21H28O4S and a molecular weight of 378.51 g/mol. Its IUPAC name is [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate
PubChem CID11360944
Molecular FormulaC21H28O4S
Molecular Weight378.51 g/mol
Exact Mass378.17
IUPAC Name[(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[14CH2][C@H](C)[C@H](OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H28O4S/c1-16(2)21(24-15-19-8-6-5-7-9-19)18(4)14-25-26(22,23)20-12-10-17(3)11-13-20/h5-13,16,18,21H,14-15H2,1-4H3/t18-,21+/m0/s1/i14+2
InChIKeyNAIHKPIAXHHWHA-IASQSOOVSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate
CID 11636166
[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
CID 11783781
[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
CID 10874868
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate (CID 11360944) is [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[14CH2][C@H](C)[C@H](OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate?
The InChIKey is NAIHKPIAXHHWHA-IASQSOOVSA-N. The full InChI is InChI=1S/C21H28O4S/c1-16(2)21(24-15-19-8-6-5-7-9-19)18(4)14-25-26(22,23)20-12-10-17(3)11-13-20/h5-13,16,18,21H,14-15H2,1-4H3/t18-,21+/m0/s1/i14+2.
What are the key properties of [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate?
[(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate has a molecular weight of 378.51 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11360944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).