(3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one

C16H13BrO4S — CID 164665795

IUPAC(3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(Br)ccc2OC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13BrO4S/c17-12-6-7-15-14(8-12)16(18)11(9-21-15)10-22(19,20)13-4-2-1-3-5-13/h1-8,11H,9-10H2/t11-/m1/s1
InChIKeyZYSQNZZQCYALDL-LLVKDONJSA-N
MW381.25 g/mol
LogP3.11
Rot. Bonds3

About (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one

(3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one (PubChem CID 164665795) has the molecular formula C16H13BrO4S and a molecular weight of 381.25 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one
PubChem CID164665795
Molecular FormulaC16H13BrO4S
Molecular Weight381.25 g/mol
Exact Mass379.97
IUPAC Name(3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(Br)ccc2OC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13BrO4S/c17-12-6-7-15-14(8-12)16(18)11(9-21-15)10-22(19,20)13-4-2-1-3-5-13/h1-8,11H,9-10H2/t11-/m1/s1
InChIKeyZYSQNZZQCYALDL-LLVKDONJSA-N
XLogP3.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one (CID 164665795) is (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one is O=C1c2cc(Br)ccc2OC[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one?
The InChIKey is ZYSQNZZQCYALDL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13BrO4S/c17-12-6-7-15-14(8-12)16(18)11(9-21-15)10-22(19,20)13-4-2-1-3-5-13/h1-8,11H,9-10H2/t11-/m1/s1.
What are the key properties of (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one?
(3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one has a molecular weight of 381.25 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonylmethyl)-6-bromo-2,3-dihydrochromen-4-one is sourced from PubChem (CID 164665795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).