(Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid

C35H70O3S — CID 87620511

IUPAC(Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C35H70O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(34-39(36,37)38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,35H,3-16,18,20-34H2,1-2H3,(H,36,37,38)/b19-17-
InChIKeyUNHHUWWFFINFTF-ZPHPHTNESA-N
MW571.01 g/mol
LogP12.40
Rot. Bonds32

About (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid

(Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid (PubChem CID 87620511) has the molecular formula C35H70O3S and a molecular weight of 571.01 g/mol. Its IUPAC name is (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid
PubChem CID87620511
Molecular FormulaC35H70O3S
Molecular Weight571.01 g/mol
Exact Mass570.50
IUPAC Name(Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C35H70O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(34-39(36,37)38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,35H,3-16,18,20-34H2,1-2H3,(H,36,37,38)/b19-17-
InChIKeyUNHHUWWFFINFTF-ZPHPHTNESA-N
XLogP12.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.01
LogP ≤ 512.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid?
The IUPAC name of (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid (CID 87620511) is (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid?
The canonical SMILES for (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid is CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCC)CS(=O)(=O)O.
What is the InChIKey of (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid?
The InChIKey is UNHHUWWFFINFTF-ZPHPHTNESA-N. The full InChI is InChI=1S/C35H70O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(34-39(36,37)38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,35H,3-16,18,20-34H2,1-2H3,(H,36,37,38)/b19-17-.
What are the key properties of (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid?
(Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid has a molecular weight of 571.01 g/mol, XLogP of 12.40, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hexadecylnonadec-10-ene-1-sulfonic acid is sourced from PubChem (CID 87620511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).