4-O-sulfo 1-O-tridecyl butanedioate

C17H32O7S — CID 87626037

IUPAC4-O-sulfo 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C17H32O7S/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-16(18)13-14-17(19)24-25(20,21)22/h2-15H2,1H3,(H,20,21,22)
InChIKeyKTJXPAXBMGGXBY-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.97
Rot. Bonds16

About 4-O-sulfo 1-O-tridecyl butanedioate

4-O-sulfo 1-O-tridecyl butanedioate (PubChem CID 87626037) has the molecular formula C17H32O7S and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-O-sulfo 1-O-tridecyl butanedioate.

Molecular Properties

Compound Name4-O-sulfo 1-O-tridecyl butanedioate
PubChem CID87626037
Molecular FormulaC17H32O7S
Molecular Weight380.50 g/mol
Exact Mass380.19
IUPAC Name4-O-sulfo 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C17H32O7S/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-16(18)13-14-17(19)24-25(20,21)22/h2-15H2,1H3,(H,20,21,22)
InChIKeyKTJXPAXBMGGXBY-UHFFFAOYSA-N
XLogP3.97
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
CID 173122737
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
octadecyl 3-sulfooxypropanoate
CID 18955072
calcium;hydride;sulfo octadecanoate
CID 173018133
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722
octadecyl hexadecanoate;octadecyl octadecanoate
CID 158008402

Frequently Asked Questions

What is the IUPAC name of 4-O-sulfo 1-O-tridecyl butanedioate?
The IUPAC name of 4-O-sulfo 1-O-tridecyl butanedioate (CID 87626037) is 4-O-sulfo 1-O-tridecyl butanedioate.
What is the SMILES notation for 4-O-sulfo 1-O-tridecyl butanedioate?
The canonical SMILES for 4-O-sulfo 1-O-tridecyl butanedioate is CCCCCCCCCCCCCOC(=O)CCC(=O)OS(=O)(=O)O.
What is the InChIKey of 4-O-sulfo 1-O-tridecyl butanedioate?
The InChIKey is KTJXPAXBMGGXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7S/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-16(18)13-14-17(19)24-25(20,21)22/h2-15H2,1H3,(H,20,21,22).
What are the key properties of 4-O-sulfo 1-O-tridecyl butanedioate?
4-O-sulfo 1-O-tridecyl butanedioate has a molecular weight of 380.50 g/mol, XLogP of 3.97, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-sulfo 1-O-tridecyl butanedioate is sourced from PubChem (CID 87626037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).