[4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate

C38H40O8S2 — CID 139190656

IUPAC[4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCC1=CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1.CC1=CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1
InChIInChI=1S/2C19H20O4S/c2*1-14-3-9-18(10-4-14)24(20,21)23-17-7-5-16(6-8-17)19-13-15(2)11-12-22-19/h2*3-11,19H,12-13H2,1-2H3/t2*19-/m11/s1
InChIKeyMAUDTXQCYZYQRR-ARRWCHTLSA-N
MW688.86 g/mol
LogP8.34
Rot. Bonds8

About [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 139190656) has the molecular formula C38H40O8S2 and a molecular weight of 688.86 g/mol. Its IUPAC name is [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID139190656
Molecular FormulaC38H40O8S2
Molecular Weight688.86 g/mol
Exact Mass688.22
IUPAC Name[4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCC1=CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1.CC1=CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1
InChIInChI=1S/2C19H20O4S/c2*1-14-3-9-18(10-4-14)24(20,21)23-17-7-5-16(6-8-17)19-13-15(2)11-12-22-19/h2*3-11,19H,12-13H2,1-2H3/t2*19-/m11/s1
InChIKeyMAUDTXQCYZYQRR-ARRWCHTLSA-N
XLogP8.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate (CID 139190656) is [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate is CC1=CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1.CC1=CCO[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C1.
What is the InChIKey of [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is MAUDTXQCYZYQRR-ARRWCHTLSA-N. The full InChI is InChI=1S/2C19H20O4S/c2*1-14-3-9-18(10-4-14)24(20,21)23-17-7-5-16(6-8-17)19-13-15(2)11-12-22-19/h2*3-11,19H,12-13H2,1-2H3/t2*19-/m11/s1.
What are the key properties of [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 688.86 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-4-methyl-3,6-dihydro-2H-pyran-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139190656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).