2-butyldecyl 2-sulfooxyacetate

C16H32O6S — CID 18954978

IUPAC2-butyldecyl 2-sulfooxyacetate
SMILESCCCCCCCCC(CCCC)COC(=O)COS(=O)(=O)O
InChIInChI=1S/C16H32O6S/c1-3-5-7-8-9-10-12-15(11-6-4-2)13-21-16(17)14-22-23(18,19)20/h15H,3-14H2,1-2H3,(H,18,19,20)
InChIKeyXRKKESNNEPWGJM-UHFFFAOYSA-N
MW352.49 g/mol
LogP3.91
Rot. Bonds15

About 2-butyldecyl 2-sulfooxyacetate

2-butyldecyl 2-sulfooxyacetate (PubChem CID 18954978) has the molecular formula C16H32O6S and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-butyldecyl 2-sulfooxyacetate.

Molecular Properties

Compound Name2-butyldecyl 2-sulfooxyacetate
PubChem CID18954978
Molecular FormulaC16H32O6S
Molecular Weight352.49 g/mol
Exact Mass352.19
IUPAC Name2-butyldecyl 2-sulfooxyacetate
SMILESCCCCCCCCC(CCCC)COC(=O)COS(=O)(=O)O
InChIInChI=1S/C16H32O6S/c1-3-5-7-8-9-10-12-15(11-6-4-2)13-21-16(17)14-22-23(18,19)20/h15H,3-14H2,1-2H3,(H,18,19,20)
InChIKeyXRKKESNNEPWGJM-UHFFFAOYSA-N
XLogP3.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-heptyldecyl hydrogen sulfate
CID 101287305
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
2-octyldodecyl 2-methoxyacetate
CID 129279651
2-ethyldodecyl 3-sulfooxypropanoate
CID 18955018
methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate
CID 175748375
dodecyl 2-sulfooxyacetate
CID 18955024

Frequently Asked Questions

What is the IUPAC name of 2-butyldecyl 2-sulfooxyacetate?
The IUPAC name of 2-butyldecyl 2-sulfooxyacetate (CID 18954978) is 2-butyldecyl 2-sulfooxyacetate.
What is the SMILES notation for 2-butyldecyl 2-sulfooxyacetate?
The canonical SMILES for 2-butyldecyl 2-sulfooxyacetate is CCCCCCCCC(CCCC)COC(=O)COS(=O)(=O)O.
What is the InChIKey of 2-butyldecyl 2-sulfooxyacetate?
The InChIKey is XRKKESNNEPWGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6S/c1-3-5-7-8-9-10-12-15(11-6-4-2)13-21-16(17)14-22-23(18,19)20/h15H,3-14H2,1-2H3,(H,18,19,20).
What are the key properties of 2-butyldecyl 2-sulfooxyacetate?
2-butyldecyl 2-sulfooxyacetate has a molecular weight of 352.49 g/mol, XLogP of 3.91, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyldecyl 2-sulfooxyacetate is sourced from PubChem (CID 18954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).