(Z)-octadec-9-ene-1-sulfinic acid

C18H36O2S — CID 162512733

IUPAC(Z)-octadec-9-ene-1-sulfinic acid
SMILESCCCCCCCC/C=C\CCCCCCCCS(=O)O
InChIInChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19)20/h9-10H,2-8,11-18H2,1H3,(H,19,20)/b10-9-
InChIKeySLBXCHQYUIRJKH-KTKRTIGZSA-N
MW316.55 g/mol
LogP6.25
Rot. Bonds16

About (Z)-octadec-9-ene-1-sulfinic acid

(Z)-octadec-9-ene-1-sulfinic acid (PubChem CID 162512733) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is (Z)-octadec-9-ene-1-sulfinic acid.

Molecular Properties

Compound Name(Z)-octadec-9-ene-1-sulfinic acid
PubChem CID162512733
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Name(Z)-octadec-9-ene-1-sulfinic acid
SMILESCCCCCCCC/C=C\CCCCCCCCS(=O)O
InChIInChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19)20/h9-10H,2-8,11-18H2,1H3,(H,19,20)/b10-9-
InChIKeySLBXCHQYUIRJKH-KTKRTIGZSA-N
XLogP6.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dec-2-ene-1-sulfinic acid
CID 175496149
2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid
CID 139527895
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-hexadec-6-ene
CID 5352260
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-ene-1-sulfinic acid?
The IUPAC name of (Z)-octadec-9-ene-1-sulfinic acid (CID 162512733) is (Z)-octadec-9-ene-1-sulfinic acid.
What is the SMILES notation for (Z)-octadec-9-ene-1-sulfinic acid?
The canonical SMILES for (Z)-octadec-9-ene-1-sulfinic acid is CCCCCCCC/C=C\CCCCCCCCS(=O)O.
What is the InChIKey of (Z)-octadec-9-ene-1-sulfinic acid?
The InChIKey is SLBXCHQYUIRJKH-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19)20/h9-10H,2-8,11-18H2,1H3,(H,19,20)/b10-9-.
What are the key properties of (Z)-octadec-9-ene-1-sulfinic acid?
(Z)-octadec-9-ene-1-sulfinic acid has a molecular weight of 316.55 g/mol, XLogP of 6.25, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-ene-1-sulfinic acid is sourced from PubChem (CID 162512733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).