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

C9H17NO4S — CID 88727238

IUPAC2-(prop-2-enoylamino)hexane-2-sulfonic acid
SMILESC=CC(=O)NC(C)(CCCC)S(=O)(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-6-7-9(3,15(12,13)14)10-8(11)5-2/h5H,2,4,6-7H2,1,3H3,(H,10,11)(H,12,13,14)
InChIKeyOCAPGAMQZZWFSX-UHFFFAOYSA-N
MW235.30 g/mol
LogP1.08
Rot. Bonds6

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

2-(prop-2-enoylamino)hexane-2-sulfonic acid (PubChem CID 88727238) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)hexane-2-sulfonic acid.

Molecular Properties

Compound Name2-(prop-2-enoylamino)hexane-2-sulfonic acid
PubChem CID88727238
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(prop-2-enoylamino)hexane-2-sulfonic acid
SMILESC=CC(=O)NC(C)(CCCC)S(=O)(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-6-7-9(3,15(12,13)14)10-8(11)5-2/h5H,2,4,6-7H2,1,3H3,(H,10,11)(H,12,13,14)
InChIKeyOCAPGAMQZZWFSX-UHFFFAOYSA-N
XLogP1.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate
CID 174751414
2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174519235
sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
CID 175299957
propyl 2-(prop-2-enoylamino)pentane-2-sulfonate
CID 175545774
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
N-(2-hydroxytridecan-2-yl)prop-2-enamide
CID 141282485
propyl 2-(prop-2-enoylamino)butane-2-sulfonate
CID 175545788
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
2-methyl-2-(prop-2-enoylamino)pentacosanoic acid
CID 158599101
N-heptyl-2-methyl-2-(prop-2-enoylamino)propanamide
CID 134339729
2-methyl-2-(prop-2-enoylamino)tetradecanoic acid
CID 175553153

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)hexane-2-sulfonic acid?
The IUPAC name of 2-(prop-2-enoylamino)hexane-2-sulfonic acid (CID 88727238) is 2-(prop-2-enoylamino)hexane-2-sulfonic acid.
What is the SMILES notation for 2-(prop-2-enoylamino)hexane-2-sulfonic acid?
The canonical SMILES for 2-(prop-2-enoylamino)hexane-2-sulfonic acid is C=CC(=O)NC(C)(CCCC)S(=O)(=O)O.
What is the InChIKey of 2-(prop-2-enoylamino)hexane-2-sulfonic acid?
The InChIKey is OCAPGAMQZZWFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-6-7-9(3,15(12,13)14)10-8(11)5-2/h5H,2,4,6-7H2,1,3H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-(prop-2-enoylamino)hexane-2-sulfonic acid?
2-(prop-2-enoylamino)hexane-2-sulfonic acid has a molecular weight of 235.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)hexane-2-sulfonic acid is sourced from PubChem (CID 88727238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).