8-(prop-2-enoylamino)octane-1-sulfonic acid

C11H21NO4S — CID 21454264

IUPAC8-(prop-2-enoylamino)octane-1-sulfonic acid
SMILESC=CC(=O)NCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C11H21NO4S/c1-2-11(13)12-9-7-5-3-4-6-8-10-17(14,15)16/h2H,1,3-10H2,(H,12,13)(H,14,15,16)
InChIKeyJWHKUTCXYILNGX-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.52
Rot. Bonds10

About 8-(prop-2-enoylamino)octane-1-sulfonic acid

8-(prop-2-enoylamino)octane-1-sulfonic acid (PubChem CID 21454264) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 8-(prop-2-enoylamino)octane-1-sulfonic acid.

Molecular Properties

Compound Name8-(prop-2-enoylamino)octane-1-sulfonic acid
PubChem CID21454264
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name8-(prop-2-enoylamino)octane-1-sulfonic acid
SMILESC=CC(=O)NCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C11H21NO4S/c1-2-11(13)12-9-7-5-3-4-6-8-10-17(14,15)16/h2H,1,3-10H2,(H,12,13)(H,14,15,16)
InChIKeyJWHKUTCXYILNGX-UHFFFAOYSA-N
XLogP1.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
4-(prop-2-enoylamino)butylsulfonylsulfamic acid
CID 174995939
N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
CID 175014002
4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid
CID 166752746
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586
N-heptadecylprop-2-enamide
CID 20727742
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
carbonic acid;N-hexylprop-2-enamide
CID 22445987
CID 131887558
CID 131887558

Frequently Asked Questions

What is the IUPAC name of 8-(prop-2-enoylamino)octane-1-sulfonic acid?
The IUPAC name of 8-(prop-2-enoylamino)octane-1-sulfonic acid (CID 21454264) is 8-(prop-2-enoylamino)octane-1-sulfonic acid.
What is the SMILES notation for 8-(prop-2-enoylamino)octane-1-sulfonic acid?
The canonical SMILES for 8-(prop-2-enoylamino)octane-1-sulfonic acid is C=CC(=O)NCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 8-(prop-2-enoylamino)octane-1-sulfonic acid?
The InChIKey is JWHKUTCXYILNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-2-11(13)12-9-7-5-3-4-6-8-10-17(14,15)16/h2H,1,3-10H2,(H,12,13)(H,14,15,16).
What are the key properties of 8-(prop-2-enoylamino)octane-1-sulfonic acid?
8-(prop-2-enoylamino)octane-1-sulfonic acid has a molecular weight of 263.36 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(prop-2-enoylamino)octane-1-sulfonic acid is sourced from PubChem (CID 21454264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).