6-(prop-2-enoylamino)hexane-2-sulfonic acid

C9H17NO4S — CID 87770315

IUPAC6-(prop-2-enoylamino)hexane-2-sulfonic acid
SMILESC=CC(=O)NCCCCC(C)S(=O)(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-9(11)10-7-5-4-6-8(2)15(12,13)14/h3,8H,1,4-7H2,2H3,(H,10,11)(H,12,13,14)
InChIKeyJEHZRWFBAWSBOE-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.74
Rot. Bonds7

About 6-(prop-2-enoylamino)hexane-2-sulfonic acid

6-(prop-2-enoylamino)hexane-2-sulfonic acid (PubChem CID 87770315) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 6-(prop-2-enoylamino)hexane-2-sulfonic acid.

Molecular Properties

Compound Name6-(prop-2-enoylamino)hexane-2-sulfonic acid
PubChem CID87770315
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name6-(prop-2-enoylamino)hexane-2-sulfonic acid
SMILESC=CC(=O)NCCCCC(C)S(=O)(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-9(11)10-7-5-4-6-8(2)15(12,13)14/h3,8H,1,4-7H2,2H3,(H,10,11)(H,12,13,14)
InChIKeyJEHZRWFBAWSBOE-UHFFFAOYSA-N
XLogP0.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.74
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-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-(8-methylnonyl)prop-2-enamide;prop-2-enoic acid
CID 158939992
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514
(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
CID 11641210
tetradecane-2,13-disulfonic acid
CID 155491142
N-[3-[di(propan-2-yl)amino]propyl]prop-2-enamide
CID 87733946
(2-hydroxy-1-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 175760062
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-heptadecylprop-2-enamide
CID 20727742

Frequently Asked Questions

What is the IUPAC name of 6-(prop-2-enoylamino)hexane-2-sulfonic acid?
The IUPAC name of 6-(prop-2-enoylamino)hexane-2-sulfonic acid (CID 87770315) is 6-(prop-2-enoylamino)hexane-2-sulfonic acid.
What is the SMILES notation for 6-(prop-2-enoylamino)hexane-2-sulfonic acid?
The canonical SMILES for 6-(prop-2-enoylamino)hexane-2-sulfonic acid is C=CC(=O)NCCCCC(C)S(=O)(=O)O.
What is the InChIKey of 6-(prop-2-enoylamino)hexane-2-sulfonic acid?
The InChIKey is JEHZRWFBAWSBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-9(11)10-7-5-4-6-8(2)15(12,13)14/h3,8H,1,4-7H2,2H3,(H,10,11)(H,12,13,14).
What are the key properties of 6-(prop-2-enoylamino)hexane-2-sulfonic acid?
6-(prop-2-enoylamino)hexane-2-sulfonic acid has a molecular weight of 235.30 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-enoylamino)hexane-2-sulfonic acid is sourced from PubChem (CID 87770315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).