[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate

C31H32O7S — CID 137498681

IUPAC[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(OC[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H32O7S/c1-23-9-19-30(20-10-23)39(33,34)38-22-27(32)21-37-31(24-7-5-4-6-8-24,25-11-15-28(35-2)16-12-25)26-13-17-29(36-3)18-14-26/h4-20,27,32H,21-22H2,1-3H3/t27-/m1/s1
InChIKeyVQSLOAUYVNHCEN-HHHXNRCGSA-N
MW548.66 g/mol
LogP5.09
Rot. Bonds12

About [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate

[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 137498681) has the molecular formula C31H32O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID137498681
Molecular FormulaC31H32O7S
Molecular Weight548.66 g/mol
Exact Mass548.19
IUPAC Name[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(OC[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H32O7S/c1-23-9-19-30(20-10-23)39(33,34)38-22-27(32)21-37-31(24-7-5-4-6-8-24,25-11-15-28(35-2)16-12-25)26-13-17-29(36-3)18-14-26/h4-20,27,32H,21-22H2,1-3H3/t27-/m1/s1
InChIKeyVQSLOAUYVNHCEN-HHHXNRCGSA-N
XLogP5.09
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate
CID 10918441
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 10008518
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-[2-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-4-methylphenoxy]-5-methylphenyl]propan-2-ol
CID 141240632
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
CID 142497064
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
trityl 4-methoxybenzenesulfonate
CID 139948091

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 137498681) is [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate is COc1ccc(C(OC[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is VQSLOAUYVNHCEN-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32O7S/c1-23-9-19-30(20-10-23)39(33,34)38-22-27(32)21-37-31(24-7-5-4-6-8-24,25-11-15-28(35-2)16-12-25)26-13-17-29(36-3)18-14-26/h4-20,27,32H,21-22H2,1-3H3/t27-/m1/s1.
What are the key properties of [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate?
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 548.66 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137498681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).