2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine

C16H27NO7S — CID 70127286

IUPAC2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
SMILESCCCCCCC(C(=O)O)S(=O)(=O)c1ccc(OC)c(OC)c1.NO
InChIInChI=1S/C16H24O6S.H3NO/c1-4-5-6-7-8-15(16(17)18)23(19,20)12-9-10-13(21-2)14(11-12)22-3;1-2/h9-11,15H,4-8H2,1-3H3,(H,17,18);2H,1H2
InChIKeyQQKDFBYXTIJDDK-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.24
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine

2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine (PubChem CID 70127286) has the molecular formula C16H27NO7S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
PubChem CID70127286
Molecular FormulaC16H27NO7S
Molecular Weight377.46 g/mol
Exact Mass377.15
IUPAC Name2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
SMILESCCCCCCC(C(=O)O)S(=O)(=O)c1ccc(OC)c(OC)c1.NO
InChIInChI=1S/C16H24O6S.H3NO/c1-4-5-6-7-8-15(16(17)18)23(19,20)12-9-10-13(21-2)14(11-12)22-3;1-2/h9-11,15H,4-8H2,1-3H3,(H,17,18);2H,1H2
InChIKeyQQKDFBYXTIJDDK-UHFFFAOYSA-N
XLogP2.24
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
CID 19348452
2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid
CID 23047891
(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
CID 69227886
2-amino-1-(3,4-dimethoxyphenyl)sulfonylethanol
CID 117037392
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 20649417
2-methoxy-N-[(2R)-octan-2-yl]-5-sulfamoylbenzamide
CID 38280263
3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
CID 139784297
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
CID 18433705

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine (CID 70127286) is 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine is CCCCCCC(C(=O)O)S(=O)(=O)c1ccc(OC)c(OC)c1.NO.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine?
The InChIKey is QQKDFBYXTIJDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6S.H3NO/c1-4-5-6-7-8-15(16(17)18)23(19,20)12-9-10-13(21-2)14(11-12)22-3;1-2/h9-11,15H,4-8H2,1-3H3,(H,17,18);2H,1H2.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine?
2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine has a molecular weight of 377.46 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine is sourced from PubChem (CID 70127286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).