2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid

C18H35NO4S — CID 170341159

IUPAC2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C18H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h7-8H,2-6,9-17H2,1H3,(H,19,20)(H,21,22,23)/b8-7-
InChIKeyQNBGIJHCIVKQEX-FPLPWBNLSA-N
MW361.55 g/mol
LogP4.25
Rot. Bonds16

About 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid

2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid (PubChem CID 170341159) has the molecular formula C18H35NO4S and a molecular weight of 361.55 g/mol. Its IUPAC name is 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid
PubChem CID170341159
Molecular FormulaC18H35NO4S
Molecular Weight361.55 g/mol
Exact Mass361.23
IUPAC Name2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C18H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h7-8H,2-6,9-17H2,1H3,(H,19,20)(H,21,22,23)/b8-7-
InChIKeyQNBGIJHCIVKQEX-FPLPWBNLSA-N
XLogP4.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid (CID 170341159) is 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid is CCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid?
The InChIKey is QNBGIJHCIVKQEX-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h7-8H,2-6,9-17H2,1H3,(H,19,20)(H,21,22,23)/b8-7-.
What are the key properties of 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid?
2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid has a molecular weight of 361.55 g/mol, XLogP of 4.25, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-hexadec-9-enoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 170341159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).