(2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid

C10H11BrO4S — CID 26966639

IUPAC(2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)[C@@]1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C10H11BrO4S/c11-9-2-1-8-6-10(12,16(13,14)15)4-3-7(8)5-9/h1-2,5,12H,3-4,6H2,(H,13,14,15)/t10-/m0/s1
InChIKeyVPJWSVHCRIMLLI-JTQLQIEISA-N
MW307.17 g/mol
LogP1.51
Rot. Bonds1

About (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid

(2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid (PubChem CID 26966639) has the molecular formula C10H11BrO4S and a molecular weight of 307.17 g/mol. Its IUPAC name is (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name(2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid
PubChem CID26966639
Molecular FormulaC10H11BrO4S
Molecular Weight307.17 g/mol
Exact Mass305.96
IUPAC Name(2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)[C@@]1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C10H11BrO4S/c11-9-2-1-8-6-10(12,16(13,14)15)4-3-7(8)5-9/h1-2,5,12H,3-4,6H2,(H,13,14,15)/t10-/m0/s1
InChIKeyVPJWSVHCRIMLLI-JTQLQIEISA-N
XLogP1.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid?
The IUPAC name of (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid (CID 26966639) is (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid.
What is the SMILES notation for (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid?
The canonical SMILES for (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid is O=S(=O)(O)[C@@]1(O)CCc2cc(Br)ccc2C1.
What is the InChIKey of (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid?
The InChIKey is VPJWSVHCRIMLLI-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11BrO4S/c11-9-2-1-8-6-10(12,16(13,14)15)4-3-7(8)5-9/h1-2,5,12H,3-4,6H2,(H,13,14,15)/t10-/m0/s1.
What are the key properties of (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid?
(2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid has a molecular weight of 307.17 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid is sourced from PubChem (CID 26966639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).