[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate

C25H28O8S2 — CID 11203190

IUPAC[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C[C@@H](CO)COS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28O8S2/c1-18-4-9-22(10-5-18)34(27,28)32-17-21(16-26)14-20-8-13-24(25(15-20)31-3)33-35(29,30)23-11-6-19(2)7-12-23/h4-13,15,21,26H,14,16-17H2,1-3H3/t21-/m0/s1
InChIKeySVRLCPMJUWFEPT-NRFANRHFSA-N
MW520.63 g/mol
LogP3.64
Rot. Bonds11

About [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate

[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate (PubChem CID 11203190) has the molecular formula C25H28O8S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
PubChem CID11203190
Molecular FormulaC25H28O8S2
Molecular Weight520.63 g/mol
Exact Mass520.12
IUPAC Name[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C[C@@H](CO)COS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28O8S2/c1-18-4-9-22(10-5-18)34(27,28)32-17-21(16-26)14-20-8-13-24(25(15-20)31-3)33-35(29,30)23-11-6-19(2)7-12-23/h4-13,15,21,26H,14,16-17H2,1-3H3/t21-/m0/s1
InChIKeySVRLCPMJUWFEPT-NRFANRHFSA-N
XLogP3.64
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
CID 11475317
[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
CID 11353532
[(2S)-2-formyl-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] acetate
CID 101351048
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
CID 71773573
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
CID 11273992
[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126128719
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate (CID 11203190) is [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate is COc1cc(C[C@@H](CO)COS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate?
The InChIKey is SVRLCPMJUWFEPT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28O8S2/c1-18-4-9-22(10-5-18)34(27,28)32-17-21(16-26)14-20-8-13-24(25(15-20)31-3)33-35(29,30)23-11-6-19(2)7-12-23/h4-13,15,21,26H,14,16-17H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate has a molecular weight of 520.63 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11203190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).