(3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one

C17H21BrO4S — CID 10621048

IUPAC(3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)[C@@H](CBr)[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21BrO4S/c18-11-15-14(12-23(20,21)13-7-3-1-4-8-13)16(19)22-17(15)9-5-2-6-10-17/h1,3-4,7-8,14-15H,2,5-6,9-12H2/t14-,15-/m0/s1
InChIKeyVBOKKBFJQZTLLR-GJZGRUSLSA-N
MW401.32 g/mol
LogP3.35
Rot. Bonds4

About (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one

(3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one (PubChem CID 10621048) has the molecular formula C17H21BrO4S and a molecular weight of 401.32 g/mol. Its IUPAC name is (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one
PubChem CID10621048
Molecular FormulaC17H21BrO4S
Molecular Weight401.32 g/mol
Exact Mass400.03
IUPAC Name(3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)[C@@H](CBr)[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21BrO4S/c18-11-15-14(12-23(20,21)13-7-3-1-4-8-13)16(19)22-17(15)9-5-2-6-10-17/h1,3-4,7-8,14-15H,2,5-6,9-12H2/t14-,15-/m0/s1
InChIKeyVBOKKBFJQZTLLR-GJZGRUSLSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11021627

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one (CID 10621048) is (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one is O=C1OC2(CCCCC2)[C@@H](CBr)[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one?
The InChIKey is VBOKKBFJQZTLLR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21BrO4S/c18-11-15-14(12-23(20,21)13-7-3-1-4-8-13)16(19)22-17(15)9-5-2-6-10-17/h1,3-4,7-8,14-15H,2,5-6,9-12H2/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one?
(3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one has a molecular weight of 401.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 10621048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).