(3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid

C9H11BrO4S — CID 86659012

IUPAC(3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid
SMILESCCc1c(Br)cccc1C(O)S(=O)(=O)O
InChIInChI=1S/C9H11BrO4S/c1-2-6-7(4-3-5-8(6)10)9(11)15(12,13)14/h3-5,9,11H,2H2,1H3,(H,12,13,14)
InChIKeyNZVILMJJZGDLTE-UHFFFAOYSA-N
MW295.15 g/mol
LogP1.89
Rot. Bonds3

About (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid

(3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid (PubChem CID 86659012) has the molecular formula C9H11BrO4S and a molecular weight of 295.15 g/mol. Its IUPAC name is (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid
PubChem CID86659012
Molecular FormulaC9H11BrO4S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC Name(3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid
SMILESCCc1c(Br)cccc1C(O)S(=O)(=O)O
InChIInChI=1S/C9H11BrO4S/c1-2-6-7(4-3-5-8(6)10)9(11)15(12,13)14/h3-5,9,11H,2H2,1H3,(H,12,13,14)
InChIKeyNZVILMJJZGDLTE-UHFFFAOYSA-N
XLogP1.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 51.89
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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Related Compounds

1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene
CID 163799068
(2,3-difluorophenyl)-hydroxymethanesulfonic acid
CID 103574207
2-(3-bromo-2-ethylphenyl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 66982261
(2-bromophenyl)-(2-ethylphenyl)methanol
CID 91657587
3-bromo-2-ethylbenzoate
CID 86307338
1-(2-bromophenyl)-1-hydroxybutan-2-one
CID 51032688
(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid
CID 151882213
1-bromo-3-chloro-2-ethylbenzene
CID 54267312
(2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid
CID 103574144
2-amino-1-(2-bromophenyl)propane-1-sulfonic acid
CID 141352455
1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane
CID 123787449
(2R)-3-(2-bromo-6-ethylphenyl)-2-methylpropan-1-ol
CID 130371455

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid?
The IUPAC name of (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid (CID 86659012) is (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid?
The canonical SMILES for (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid is CCc1c(Br)cccc1C(O)S(=O)(=O)O.
What is the InChIKey of (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid?
The InChIKey is NZVILMJJZGDLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4S/c1-2-6-7(4-3-5-8(6)10)9(11)15(12,13)14/h3-5,9,11H,2H2,1H3,(H,12,13,14).
What are the key properties of (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid?
(3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid has a molecular weight of 295.15 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-ethylphenyl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 86659012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).