[(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate

C10H14O5S — CID 11413915

IUPAC[(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CO)cc1
InChIInChI=1S/C10H14O5S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1
InChIKeyDFQNMODTAFTGHS-SECBINFHSA-N
MW246.28 g/mol
LogP0.05
Rot. Bonds5

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

[(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 11413915) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate
PubChem CID11413915
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name[(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CO)cc1
InChIInChI=1S/C10H14O5S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1
InChIKeyDFQNMODTAFTGHS-SECBINFHSA-N
XLogP0.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate (CID 11413915) is [(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)CO)cc1.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is DFQNMODTAFTGHS-SECBINFHSA-N. The full InChI is InChI=1S/C10H14O5S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate?
[(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 246.28 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11413915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).