2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid

C13H18BrNO5S — CID 107847689

IUPAC2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCCCCO)ccc1Br
InChIInChI=1S/C13H18BrNO5S/c14-12-6-5-10(9-11(12)13(17)18)21(19,20)15-7-3-1-2-4-8-16/h5-6,9,15-16H,1-4,7-8H2,(H,17,18)
InChIKeySKSGYAHYYGKCQI-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.98
Rot. Bonds9

About 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid

2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid (PubChem CID 107847689) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
PubChem CID107847689
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCCCCO)ccc1Br
InChIInChI=1S/C13H18BrNO5S/c14-12-6-5-10(9-11(12)13(17)18)21(19,20)15-7-3-1-2-4-8-16/h5-6,9,15-16H,1-4,7-8H2,(H,17,18)
InChIKeySKSGYAHYYGKCQI-UHFFFAOYSA-N
XLogP1.98
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 107316601
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
2-bromo-5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43398569
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 114755973
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CID 107216066

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid?
The IUPAC name of 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid (CID 107847689) is 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCCCCCCO)ccc1Br.
What is the InChIKey of 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid?
The InChIKey is SKSGYAHYYGKCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c14-12-6-5-10(9-11(12)13(17)18)21(19,20)15-7-3-1-2-4-8-16/h5-6,9,15-16H,1-4,7-8H2,(H,17,18).
What are the key properties of 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid?
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid is sourced from PubChem (CID 107847689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).