disodium;3-octan-4-ylthiophene;phthalate

C20H24Na2O4S — CID 175330983

IUPACdisodium;3-octan-4-ylthiophene;phthalate
SMILESCCCCC(CCC)c1ccsc1.O=C([O-])c1ccccc1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H20S.C8H6O4.2Na/c1-3-5-7-11(6-4-2)12-8-9-13-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12;;/h8-11H,3-7H2,1-2H3;1-4H,(H,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyFCNSGXIHVRYZGV-UHFFFAOYSA-L
MW406.46 g/mol
LogP-2.76
Rot. Bonds8

About disodium;3-octan-4-ylthiophene;phthalate

disodium;3-octan-4-ylthiophene;phthalate (PubChem CID 175330983) has the molecular formula C20H24Na2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is disodium;3-octan-4-ylthiophene;phthalate.

Molecular Properties

Compound Namedisodium;3-octan-4-ylthiophene;phthalate
PubChem CID175330983
Molecular FormulaC20H24Na2O4S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namedisodium;3-octan-4-ylthiophene;phthalate
SMILESCCCCC(CCC)c1ccsc1.O=C([O-])c1ccccc1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H20S.C8H6O4.2Na/c1-3-5-7-11(6-4-2)12-8-9-13-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12;;/h8-11H,3-7H2,1-2H3;1-4H,(H,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyFCNSGXIHVRYZGV-UHFFFAOYSA-L
XLogP-2.76
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-2.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-dodecan-6-ylthiophene
CID 129156957
3-tetracosan-12-ylthiophene
CID 175257846
2-icosan-9-ylbenzoate
CID 23205653
2-(1-hydroxypentyl)benzoate
CID 23069675
Sodium 2-(alpha-hydroxypentyl)benzoate
CID 86602306
2-dodecylsulfanyl-2-thiophen-3-ylacetic acid
CID 70855199
dibutyl(diphenyl)phosphanium acetate
CID 175126933
barium(2+);bis(15-phenyloctadecanoate)
CID 101320098
calcium bis(14-phenyloctadecanoate)
CID 101320116
sodium 2-pentylbenzoate
CID 23698943
3-octan-4-ylphenol
CID 54137408
disodium;hydron;phthalate
CID 23089010

Frequently Asked Questions

What is the IUPAC name of disodium;3-octan-4-ylthiophene;phthalate?
The IUPAC name of disodium;3-octan-4-ylthiophene;phthalate (CID 175330983) is disodium;3-octan-4-ylthiophene;phthalate.
What is the SMILES notation for disodium;3-octan-4-ylthiophene;phthalate?
The canonical SMILES for disodium;3-octan-4-ylthiophene;phthalate is CCCCC(CCC)c1ccsc1.O=C([O-])c1ccccc1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-octan-4-ylthiophene;phthalate?
The InChIKey is FCNSGXIHVRYZGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H20S.C8H6O4.2Na/c1-3-5-7-11(6-4-2)12-8-9-13-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12;;/h8-11H,3-7H2,1-2H3;1-4H,(H,9,10)(H,11,12);;/q;;2*+1/p-2.
What are the key properties of disodium;3-octan-4-ylthiophene;phthalate?
disodium;3-octan-4-ylthiophene;phthalate has a molecular weight of 406.46 g/mol, XLogP of -2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-octan-4-ylthiophene;phthalate is sourced from PubChem (CID 175330983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).