2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid

C18H27NO4S — CID 162517568

IUPAC2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid
SMILESC=CC(=O)NC(C(CCCCCCC)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C18H27NO4S/c1-3-5-6-7-11-14-16(15-12-9-8-10-13-15)18(24(21,22)23)19-17(20)4-2/h4,8-10,12-13,16,18H,2-3,5-7,11,14H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyZVZSRGWBUKTXSC-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.65
Rot. Bonds11

About 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid

2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid (PubChem CID 162517568) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid.

Molecular Properties

Compound Name2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid
PubChem CID162517568
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid
SMILESC=CC(=O)NC(C(CCCCCCC)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C18H27NO4S/c1-3-5-6-7-11-14-16(15-12-9-8-10-13-15)18(24(21,22)23)19-17(20)4-2/h4,8-10,12-13,16,18H,2-3,5-7,11,14H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyZVZSRGWBUKTXSC-UHFFFAOYSA-N
XLogP3.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.65
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

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sulfane;N-tetradecan-2-ylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid?
The IUPAC name of 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid (CID 162517568) is 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid.
What is the SMILES notation for 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid?
The canonical SMILES for 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid is C=CC(=O)NC(C(CCCCCCC)c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid?
The InChIKey is ZVZSRGWBUKTXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-3-5-6-7-11-14-16(15-12-9-8-10-13-15)18(24(21,22)23)19-17(20)4-2/h4,8-10,12-13,16,18H,2-3,5-7,11,14H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid?
2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid has a molecular weight of 353.48 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid is sourced from PubChem (CID 162517568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).