2,2-diheptoxypropyl ethyl sulfite

C19H40O5S — CID 46945493

IUPAC2,2-diheptoxypropyl ethyl sulfite
SMILESCCCCCCCOC(C)(COS(=O)OCC)OCCCCCCC
InChIInChI=1S/C19H40O5S/c1-5-8-10-12-14-16-21-19(4,18-24-25(20)23-7-3)22-17-15-13-11-9-6-2/h5-18H2,1-4H3
InChIKeyYRPLHONZUIJRDJ-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.31
Rot. Bonds19

About 2,2-diheptoxypropyl ethyl sulfite

2,2-diheptoxypropyl ethyl sulfite (PubChem CID 46945493) has the molecular formula C19H40O5S and a molecular weight of 380.59 g/mol. Its IUPAC name is 2,2-diheptoxypropyl ethyl sulfite.

Molecular Properties

Compound Name2,2-diheptoxypropyl ethyl sulfite
PubChem CID46945493
Molecular FormulaC19H40O5S
Molecular Weight380.59 g/mol
Exact Mass380.26
IUPAC Name2,2-diheptoxypropyl ethyl sulfite
SMILESCCCCCCCOC(C)(COS(=O)OCC)OCCCCCCC
InChIInChI=1S/C19H40O5S/c1-5-8-10-12-14-16-21-19(4,18-24-25(20)23-7-3)22-17-15-13-11-9-6-2/h5-18H2,1-4H3
InChIKeyYRPLHONZUIJRDJ-UHFFFAOYSA-N
XLogP5.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl hexyl sulfite
CID 87282770
pentadecyl pentyl sulfite
CID 6421054
pentyl undecyl sulfite
CID 6421050
butyl tetradecyl sulfite
CID 6420804
2,2-dihexoxypropyl hydrogen sulfate
CID 46945114
butyl pentyl sulfite
CID 6420768
1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane
CID 88849128
carbanide;2,2-diheptoxypropan-1-ol;yttrium
CID 58517147
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
chloro octyl sulfite
CID 19822778
9-heptoxy-9-methylhenicosane
CID 91127088

Frequently Asked Questions

What is the IUPAC name of 2,2-diheptoxypropyl ethyl sulfite?
The IUPAC name of 2,2-diheptoxypropyl ethyl sulfite (CID 46945493) is 2,2-diheptoxypropyl ethyl sulfite.
What is the SMILES notation for 2,2-diheptoxypropyl ethyl sulfite?
The canonical SMILES for 2,2-diheptoxypropyl ethyl sulfite is CCCCCCCOC(C)(COS(=O)OCC)OCCCCCCC.
What is the InChIKey of 2,2-diheptoxypropyl ethyl sulfite?
The InChIKey is YRPLHONZUIJRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O5S/c1-5-8-10-12-14-16-21-19(4,18-24-25(20)23-7-3)22-17-15-13-11-9-6-2/h5-18H2,1-4H3.
What are the key properties of 2,2-diheptoxypropyl ethyl sulfite?
2,2-diheptoxypropyl ethyl sulfite has a molecular weight of 380.59 g/mol, XLogP of 5.31, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diheptoxypropyl ethyl sulfite is sourced from PubChem (CID 46945493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).