2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C10H8BrClO4 — CID 130273336

IUPAC2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2c1cc(Cl)c(O)c2Br
InChIInChI=1S/C10H8BrClO4/c11-8-9(15)6(12)2-5-4(1-7(13)14)3-16-10(5)8/h2,4,15H,1,3H2,(H,13,14)/t4-/m1/s1
InChIKeyKWYZBCFAPPVZPV-SCSAIBSYSA-N
MW307.53 g/mol
LogP2.76
Rot. Bonds2

About 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 130273336) has the molecular formula C10H8BrClO4 and a molecular weight of 307.53 g/mol. Its IUPAC name is 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID130273336
Molecular FormulaC10H8BrClO4
Molecular Weight307.53 g/mol
Exact Mass305.93
IUPAC Name2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2c1cc(Cl)c(O)c2Br
InChIInChI=1S/C10H8BrClO4/c11-8-9(15)6(12)2-5-4(1-7(13)14)3-16-10(5)8/h2,4,15H,1,3H2,(H,13,14)/t4-/m1/s1
InChIKeyKWYZBCFAPPVZPV-SCSAIBSYSA-N
XLogP2.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 130273336) is 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2c1cc(Cl)c(O)c2Br.
What is the InChIKey of 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is KWYZBCFAPPVZPV-SCSAIBSYSA-N. The full InChI is InChI=1S/C10H8BrClO4/c11-8-9(15)6(12)2-5-4(1-7(13)14)3-16-10(5)8/h2,4,15H,1,3H2,(H,13,14)/t4-/m1/s1.
What are the key properties of 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 307.53 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 130273336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).