2-(4-bromobutoxy)-5-sulfobenzoic acid

C11H13BrO6S — CID 139648923

IUPAC2-(4-bromobutoxy)-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1OCCCCBr
InChIInChI=1S/C11H13BrO6S/c12-5-1-2-6-18-10-4-3-8(19(15,16)17)7-9(10)11(13)14/h3-4,7H,1-2,5-6H2,(H,13,14)(H,15,16,17)
InChIKeyHFNSHVNGHZJCLV-UHFFFAOYSA-N
MW353.19 g/mol
LogP2.19
Rot. Bonds7

About 2-(4-bromobutoxy)-5-sulfobenzoic acid

2-(4-bromobutoxy)-5-sulfobenzoic acid (PubChem CID 139648923) has the molecular formula C11H13BrO6S and a molecular weight of 353.19 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-(4-bromobutoxy)-5-sulfobenzoic acid
PubChem CID139648923
Molecular FormulaC11H13BrO6S
Molecular Weight353.19 g/mol
Exact Mass351.96
IUPAC Name2-(4-bromobutoxy)-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1OCCCCBr
InChIInChI=1S/C11H13BrO6S/c12-5-1-2-6-18-10-4-3-8(19(15,16)17)7-9(10)11(13)14/h3-4,7H,1-2,5-6H2,(H,13,14)(H,15,16,17)
InChIKeyHFNSHVNGHZJCLV-UHFFFAOYSA-N
XLogP2.19
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
2-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
4-sulfophthalic acid;trihydrochloride
CID 173375578

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-5-sulfobenzoic acid?
The IUPAC name of 2-(4-bromobutoxy)-5-sulfobenzoic acid (CID 139648923) is 2-(4-bromobutoxy)-5-sulfobenzoic acid.
What is the SMILES notation for 2-(4-bromobutoxy)-5-sulfobenzoic acid?
The canonical SMILES for 2-(4-bromobutoxy)-5-sulfobenzoic acid is O=C(O)c1cc(S(=O)(=O)O)ccc1OCCCCBr.
What is the InChIKey of 2-(4-bromobutoxy)-5-sulfobenzoic acid?
The InChIKey is HFNSHVNGHZJCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO6S/c12-5-1-2-6-18-10-4-3-8(19(15,16)17)7-9(10)11(13)14/h3-4,7H,1-2,5-6H2,(H,13,14)(H,15,16,17).
What are the key properties of 2-(4-bromobutoxy)-5-sulfobenzoic acid?
2-(4-bromobutoxy)-5-sulfobenzoic acid has a molecular weight of 353.19 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-5-sulfobenzoic acid is sourced from PubChem (CID 139648923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).