17-carboxyheptadec-9-en-7-yl sulfite

C18H33O5S- — CID 91325884

IUPAC17-carboxyheptadec-9-en-7-yl sulfite
SMILESCCCCCCC(CC=CCCCCCCCC(=O)O)OS(=O)[O-]
InChIInChI=1S/C18H34O5S/c1-2-3-4-11-14-17(23-24(21)22)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyGWGNLLHYWQPROD-UHFFFAOYSA-M
MW361.52 g/mol
LogP4.90
Rot. Bonds17

About 17-carboxyheptadec-9-en-7-yl sulfite

17-carboxyheptadec-9-en-7-yl sulfite (PubChem CID 91325884) has the molecular formula C18H33O5S- and a molecular weight of 361.52 g/mol. Its IUPAC name is 17-carboxyheptadec-9-en-7-yl sulfite.

Molecular Properties

Compound Name17-carboxyheptadec-9-en-7-yl sulfite
PubChem CID91325884
Molecular FormulaC18H33O5S-
Molecular Weight361.52 g/mol
Exact Mass361.21
IUPAC Name17-carboxyheptadec-9-en-7-yl sulfite
SMILESCCCCCCC(CC=CCCCCCCCC(=O)O)OS(=O)[O-]
InChIInChI=1S/C18H34O5S/c1-2-3-4-11-14-17(23-24(21)22)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyGWGNLLHYWQPROD-UHFFFAOYSA-M
XLogP4.90
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
12-carbamoyloxyoctadec-9-enoic acid
CID 123486535
(E,12R)-12-sulfooxyoctadec-9-enoic acid
CID 6540476
dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
CID 20838605
12-hex-1-ynoxyoctadec-9-enoic acid
CID 174877804
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
(Z)-9-heptanoyloxyhexacos-15-enoic acid
CID 138304803
6-[(Z)-tetracos-15-enoyl]oxyheptadecanoic acid
CID 134754662
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268

Frequently Asked Questions

What is the IUPAC name of 17-carboxyheptadec-9-en-7-yl sulfite?
The IUPAC name of 17-carboxyheptadec-9-en-7-yl sulfite (CID 91325884) is 17-carboxyheptadec-9-en-7-yl sulfite.
What is the SMILES notation for 17-carboxyheptadec-9-en-7-yl sulfite?
The canonical SMILES for 17-carboxyheptadec-9-en-7-yl sulfite is CCCCCCC(CC=CCCCCCCCC(=O)O)OS(=O)[O-].
What is the InChIKey of 17-carboxyheptadec-9-en-7-yl sulfite?
The InChIKey is GWGNLLHYWQPROD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34O5S/c1-2-3-4-11-14-17(23-24(21)22)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 17-carboxyheptadec-9-en-7-yl sulfite?
17-carboxyheptadec-9-en-7-yl sulfite has a molecular weight of 361.52 g/mol, XLogP of 4.90, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-carboxyheptadec-9-en-7-yl sulfite is sourced from PubChem (CID 91325884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).