bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate

C31H51Br3O5S — CID 158723330

IUPACbis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate
SMILESC=C(Br)C[C@@H](CCCC)OS(=O)(=O)c1ccc(C)cc1.C=C(Br)C[C@H](O)CCCC.C=C(Br)C[C@H](O)CCCC
InChIInChI=1S/C15H21BrO3S.2C8H15BrO/c1-4-5-6-14(11-13(3)16)19-20(17,18)15-9-7-12(2)8-10-15;2*1-3-4-5-8(10)6-7(2)9/h7-10,14H,3-6,11H2,1-2H3;2*8,10H,2-6H2,1H3/t14-;2*8-/m111/s1
InChIKeyIKEMNXUIXYZFTF-KOERGFSVSA-N
MW775.52 g/mol
LogP10.23
Rot. Bonds18

About bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate

bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate (PubChem CID 158723330) has the molecular formula C31H51Br3O5S and a molecular weight of 775.52 g/mol. Its IUPAC name is bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Namebis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate
PubChem CID158723330
Molecular FormulaC31H51Br3O5S
Molecular Weight775.52 g/mol
Exact Mass772.10
IUPAC Namebis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate
SMILESC=C(Br)C[C@@H](CCCC)OS(=O)(=O)c1ccc(C)cc1.C=C(Br)C[C@H](O)CCCC.C=C(Br)C[C@H](O)CCCC
InChIInChI=1S/C15H21BrO3S.2C8H15BrO/c1-4-5-6-14(11-13(3)16)19-20(17,18)15-9-7-12(2)8-10-15;2*1-3-4-5-8(10)6-7(2)9/h7-10,14H,3-6,11H2,1-2H3;2*8,10H,2-6H2,1H3/t14-;2*8-/m111/s1
InChIKeyIKEMNXUIXYZFTF-KOERGFSVSA-N
XLogP10.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.52
LogP ≤ 510.23
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 bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate (CID 158723330) is bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate is C=C(Br)C[C@@H](CCCC)OS(=O)(=O)c1ccc(C)cc1.C=C(Br)C[C@H](O)CCCC.C=C(Br)C[C@H](O)CCCC.
What is the InChIKey of bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate?
The InChIKey is IKEMNXUIXYZFTF-KOERGFSVSA-N. The full InChI is InChI=1S/C15H21BrO3S.2C8H15BrO/c1-4-5-6-14(11-13(3)16)19-20(17,18)15-9-7-12(2)8-10-15;2*1-3-4-5-8(10)6-7(2)9/h7-10,14H,3-6,11H2,1-2H3;2*8,10H,2-6H2,1H3/t14-;2*8-/m111/s1.
What are the key properties of bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate?
bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate has a molecular weight of 775.52 g/mol, XLogP of 10.23, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 158723330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).