(3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate

C31H59ClO6S — CID 134929038

IUPAC(3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCS(=O)(=O)Cl)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H59ClO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(33)37-31(27-28-39(32,35)36)38-30(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-28H2,1-2H3
InChIKeySGCWCGDDSNLRSJ-UHFFFAOYSA-N
MW595.33 g/mol
LogP9.76
Rot. Bonds29

About (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate

(3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate (PubChem CID 134929038) has the molecular formula C31H59ClO6S and a molecular weight of 595.33 g/mol. Its IUPAC name is (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate.

Molecular Properties

Compound Name(3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate
PubChem CID134929038
Molecular FormulaC31H59ClO6S
Molecular Weight595.33 g/mol
Exact Mass594.37
IUPAC Name(3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCS(=O)(=O)Cl)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H59ClO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(33)37-31(27-28-39(32,35)36)38-30(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-28H2,1-2H3
InChIKeySGCWCGDDSNLRSJ-UHFFFAOYSA-N
XLogP9.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.33
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-di(dodecanoyloxy)propane-1-sulfonic acid
CID 134882479
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-decanoyloxybutyl decanoate
CID 141030652
3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium
CID 134882480
1-acetyloxydecyl heptanoate
CID 87914473
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316

Frequently Asked Questions

What is the IUPAC name of (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate?
The IUPAC name of (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate (CID 134929038) is (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate.
What is the SMILES notation for (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate?
The canonical SMILES for (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCS(=O)(=O)Cl)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate?
The InChIKey is SGCWCGDDSNLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59ClO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(33)37-31(27-28-39(32,35)36)38-30(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-28H2,1-2H3.
What are the key properties of (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate?
(3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate has a molecular weight of 595.33 g/mol, XLogP of 9.76, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate is sourced from PubChem (CID 134929038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).