[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate

C12H17NO4S — CID 90160783

IUPAC[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1COCc2ccccc2CN1
InChIInChI=1S/C12H17NO4S/c1-18(14,15)17-9-12-8-16-7-11-5-3-2-4-10(11)6-13-12/h2-5,12-13H,6-9H2,1H3/t12-/m0/s1
InChIKeyBRUFGZOQSCSYKH-LBPRGKRZSA-N
MW271.34 g/mol
LogP0.65
Rot. Bonds3

About [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate

[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate (PubChem CID 90160783) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate
PubChem CID90160783
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1COCc2ccccc2CN1
InChIInChI=1S/C12H17NO4S/c1-18(14,15)17-9-12-8-16-7-11-5-3-2-4-10(11)6-13-12/h2-5,12-13H,6-9H2,1H3/t12-/m0/s1
InChIKeyBRUFGZOQSCSYKH-LBPRGKRZSA-N
XLogP0.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
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 [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate (CID 90160783) is [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1COCc2ccccc2CN1.
What is the InChIKey of [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate?
The InChIKey is BRUFGZOQSCSYKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(14,15)17-9-12-8-16-7-11-5-3-2-4-10(11)6-13-12/h2-5,12-13H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate?
[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate has a molecular weight of 271.34 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90160783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).