2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid

C15H22BrNO5S — CID 169336937

IUPAC2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid
SMILESCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)O)c(Br)c1
InChIInChI=1S/C15H22BrNO5S/c1-2-3-4-5-6-7-10-22-15(18)17-12-8-9-14(13(16)11-12)23(19,20)21/h8-9,11H,2-7,10H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyRIHLWFGJXOTWCY-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.60
Rot. Bonds9

About 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid

2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid (PubChem CID 169336937) has the molecular formula C15H22BrNO5S and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid
PubChem CID169336937
Molecular FormulaC15H22BrNO5S
Molecular Weight408.31 g/mol
Exact Mass407.04
IUPAC Name2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid
SMILESCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)O)c(Br)c1
InChIInChI=1S/C15H22BrNO5S/c1-2-3-4-5-6-7-10-22-15(18)17-12-8-9-14(13(16)11-12)23(19,20)21/h8-9,11H,2-7,10H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyRIHLWFGJXOTWCY-UHFFFAOYSA-N
XLogP4.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid
CID 169354714
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-phenylcarbamate
CID 521818
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate
CID 139688580
octyl N-(3,4,5-trihydroxyphenyl)carbamate
CID 11044693
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid?
The IUPAC name of 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid (CID 169336937) is 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid.
What is the SMILES notation for 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid?
The canonical SMILES for 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid is CCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid?
The InChIKey is RIHLWFGJXOTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO5S/c1-2-3-4-5-6-7-10-22-15(18)17-12-8-9-14(13(16)11-12)23(19,20)21/h8-9,11H,2-7,10H2,1H3,(H,17,18)(H,19,20,21).
What are the key properties of 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid?
2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid has a molecular weight of 408.31 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid is sourced from PubChem (CID 169336937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).