[(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate

C18H22O6S — CID 134882500

IUPAC[(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C18H22O6S/c1-14-7-9-16(10-8-14)25(21,22)24-13-18(20)17(19)12-23-11-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyBIUVRYNTQVSYGD-QZTJIDSGSA-N
MW366.44 g/mol
LogP1.64
Rot. Bonds9

About [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate

[(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate (PubChem CID 134882500) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
PubChem CID134882500
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name[(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C18H22O6S/c1-14-7-9-16(10-8-14)25(21,22)24-13-18(20)17(19)12-23-11-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyBIUVRYNTQVSYGD-QZTJIDSGSA-N
XLogP1.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate (CID 134882500) is [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)COCc2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The InChIKey is BIUVRYNTQVSYGD-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H22O6S/c1-14-7-9-16(10-8-14)25(21,22)24-13-18(20)17(19)12-23-11-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
[(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dihydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134882500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).