[(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid

C30H42O9S2 — CID 163462631

IUPAC[(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid
SMILESC=CC[C@@H](COS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O.C=CC[C@H](CO)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H20O5S.C15H22O4S/c1-5-6-13(15(16)17)9-20-21(18,19)14-11(3)7-10(2)8-12(14)4;1-5-6-14(9-16)10-19-20(17,18)15-12(3)7-11(2)8-13(15)4/h5,7-8,13H,1,6,9H2,2-4H3,(H,16,17);5,7-8,14,16H,1,6,9-10H2,2-4H3/t13-;14-/m01/s1
InChIKeyBPWYRGOXHSIAAQ-NLDBRWKZSA-N
MW610.79 g/mol
LogP5.10
Rot. Bonds14

About [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid

[(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid (PubChem CID 163462631) has the molecular formula C30H42O9S2 and a molecular weight of 610.79 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid
PubChem CID163462631
Molecular FormulaC30H42O9S2
Molecular Weight610.79 g/mol
Exact Mass610.23
IUPAC Name[(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid
SMILESC=CC[C@@H](COS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O.C=CC[C@H](CO)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H20O5S.C15H22O4S/c1-5-6-13(15(16)17)9-20-21(18,19)14-11(3)7-10(2)8-12(14)4;1-5-6-14(9-16)10-19-20(17,18)15-12(3)7-11(2)8-13(15)4/h5,7-8,13H,1,6,9H2,2-4H3,(H,16,17);5,7-8,14,16H,1,6,9-10H2,2-4H3/t13-;14-/m01/s1
InChIKeyBPWYRGOXHSIAAQ-NLDBRWKZSA-N
XLogP5.10
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 55.10
H-Bond Donors ≤ 52
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 [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid?
The IUPAC name of [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid (CID 163462631) is [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid?
The canonical SMILES for [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid is C=CC[C@@H](COS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O.C=CC[C@H](CO)COS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid?
The InChIKey is BPWYRGOXHSIAAQ-NLDBRWKZSA-N. The full InChI is InChI=1S/C15H20O5S.C15H22O4S/c1-5-6-13(15(16)17)9-20-21(18,19)14-11(3)7-10(2)8-12(14)4;1-5-6-14(9-16)10-19-20(17,18)15-12(3)7-11(2)8-13(15)4/h5,7-8,13H,1,6,9H2,2-4H3,(H,16,17);5,7-8,14,16H,1,6,9-10H2,2-4H3/t13-;14-/m01/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid?
[(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid has a molecular weight of 610.79 g/mol, XLogP of 5.10, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid is sourced from PubChem (CID 163462631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).