(Z)-1-aminohenicos-12-ene-2-sulfonic acid

C21H43NO3S — CID 87077008

IUPAC(Z)-1-aminohenicos-12-ene-2-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(CN)S(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)26(23,24)25/h9-10,21H,2-8,11-20,22H2,1H3,(H,23,24,25)/b10-9-
InChIKeyTXMSUVCYHRXCIR-KTKRTIGZSA-N
MW389.65 g/mol
LogP6.02
Rot. Bonds19

About (Z)-1-aminohenicos-12-ene-2-sulfonic acid

(Z)-1-aminohenicos-12-ene-2-sulfonic acid (PubChem CID 87077008) has the molecular formula C21H43NO3S and a molecular weight of 389.65 g/mol. Its IUPAC name is (Z)-1-aminohenicos-12-ene-2-sulfonic acid.

Molecular Properties

Compound Name(Z)-1-aminohenicos-12-ene-2-sulfonic acid
PubChem CID87077008
Molecular FormulaC21H43NO3S
Molecular Weight389.65 g/mol
Exact Mass389.30
IUPAC Name(Z)-1-aminohenicos-12-ene-2-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(CN)S(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)26(23,24)25/h9-10,21H,2-8,11-20,22H2,1H3,(H,23,24,25)/b10-9-
InChIKeyTXMSUVCYHRXCIR-KTKRTIGZSA-N
XLogP6.02
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.65
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oleyltaurin
CID 87666866
Propane-2-sulfonic acid octadec-9-enyl-amide
CID 156025619
N-arachidonyl taurine
CID 140358912
(z)-N-(octadec-9-en-1-yl)ethenesulfonamide
CID 132280910
(z)-N-(octadec-9-en-1-yl)butane-1-sulfonamide
CID 132281235
2-(Octadec-9-enylamino)ethanesulfonic acid
CID 53394483
2-(Octadeca-9,12-dienylamino)ethanesulfonic acid
CID 53784365
1-Aminodocosa-7,10,13,16-tetraene-2-sulfonic acid
CID 53831606
3-(Octadec-9-enylamino)propane-1-sulfonic acid
CID 54193136
Octadec-9-enylsulfamic acid
CID 57071665
2-(Nonadec-10-en-2-ylamino)ethanesulfonic acid
CID 57075327
2-(Nonadec-10-enylamino)ethanesulfonic acid
CID 57262894

Frequently Asked Questions

What is the IUPAC name of (Z)-1-aminohenicos-12-ene-2-sulfonic acid?
The IUPAC name of (Z)-1-aminohenicos-12-ene-2-sulfonic acid (CID 87077008) is (Z)-1-aminohenicos-12-ene-2-sulfonic acid.
What is the SMILES notation for (Z)-1-aminohenicos-12-ene-2-sulfonic acid?
The canonical SMILES for (Z)-1-aminohenicos-12-ene-2-sulfonic acid is CCCCCCCC/C=C\CCCCCCCCCC(CN)S(=O)(=O)O.
What is the InChIKey of (Z)-1-aminohenicos-12-ene-2-sulfonic acid?
The InChIKey is TXMSUVCYHRXCIR-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)26(23,24)25/h9-10,21H,2-8,11-20,22H2,1H3,(H,23,24,25)/b10-9-.
What are the key properties of (Z)-1-aminohenicos-12-ene-2-sulfonic acid?
(Z)-1-aminohenicos-12-ene-2-sulfonic acid has a molecular weight of 389.65 g/mol, XLogP of 6.02, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-aminohenicos-12-ene-2-sulfonic acid is sourced from PubChem (CID 87077008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).