[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate

C32H34O8S2 — CID 14085263

IUPAC[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](OCc2ccccc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C32H34O8S2/c1-25-13-17-29(18-14-25)41(33,34)39-23-31(37-21-27-9-5-3-6-10-27)32(38-22-28-11-7-4-8-12-28)24-40-42(35,36)30-19-15-26(2)16-20-30/h3-20,31-32H,21-24H2,1-2H3/t31-,32-/m0/s1
InChIKeyHBMFCIXHYWBPOV-ACHIHNKUSA-N
MW610.75 g/mol
LogP5.59
Rot. Bonds15

About [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate

[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate (PubChem CID 14085263) has the molecular formula C32H34O8S2 and a molecular weight of 610.75 g/mol. Its IUPAC name is [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate
PubChem CID14085263
Molecular FormulaC32H34O8S2
Molecular Weight610.75 g/mol
Exact Mass610.17
IUPAC Name[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](OCc2ccccc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C32H34O8S2/c1-25-13-17-29(18-14-25)41(33,34)39-23-31(37-21-27-9-5-3-6-10-27)32(38-22-28-11-7-4-8-12-28)24-40-42(35,36)30-19-15-26(2)16-20-30/h3-20,31-32H,21-24H2,1-2H3/t31-,32-/m0/s1
InChIKeyHBMFCIXHYWBPOV-ACHIHNKUSA-N
XLogP5.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
[2-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 242993
1-(Benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol
CID 4669333

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate (CID 14085263) is [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](OCc2ccccc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate?
The InChIKey is HBMFCIXHYWBPOV-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H34O8S2/c1-25-13-17-29(18-14-25)41(33,34)39-23-31(37-21-27-9-5-3-6-10-27)32(38-22-28-11-7-4-8-12-28)24-40-42(35,36)30-19-15-26(2)16-20-30/h3-20,31-32H,21-24H2,1-2H3/t31-,32-/m0/s1.
What are the key properties of [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate?
[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate has a molecular weight of 610.75 g/mol, XLogP of 5.59, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14085263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).