12-hydroxysulfonothioyloxydodecanoic acid

C12H24O5S2 — CID 54001849

IUPAC12-hydroxysulfonothioyloxydodecanoic acid
SMILESO=C(O)CCCCCCCCCCCOS(=O)(O)=S
InChIInChI=1S/C12H24O5S2/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-17-19(15,16)18/h1-11H2,(H,13,14)(H,15,16,18)
InChIKeyKMEDLXUOMCEWPF-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.12
Rot. Bonds13

About 12-hydroxysulfonothioyloxydodecanoic acid

12-hydroxysulfonothioyloxydodecanoic acid (PubChem CID 54001849) has the molecular formula C12H24O5S2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 12-hydroxysulfonothioyloxydodecanoic acid.

Molecular Properties

Compound Name12-hydroxysulfonothioyloxydodecanoic acid
PubChem CID54001849
Molecular FormulaC12H24O5S2
Molecular Weight312.45 g/mol
Exact Mass312.11
IUPAC Name12-hydroxysulfonothioyloxydodecanoic acid
SMILESO=C(O)CCCCCCCCCCCOS(=O)(O)=S
InChIInChI=1S/C12H24O5S2/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-17-19(15,16)18/h1-11H2,(H,13,14)(H,15,16,18)
InChIKeyKMEDLXUOMCEWPF-UHFFFAOYSA-N
XLogP3.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-decoxysulfonyloxyhexanoic acid
CID 87732084
sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
CID 174338183
11-sulfoperoxyundecanoic acid
CID 87147269
19-aminooxynonadecanoic acid
CID 145081852
dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid
CID 87988893
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 12-hydroxysulfonothioyloxydodecanoic acid?
The IUPAC name of 12-hydroxysulfonothioyloxydodecanoic acid (CID 54001849) is 12-hydroxysulfonothioyloxydodecanoic acid.
What is the SMILES notation for 12-hydroxysulfonothioyloxydodecanoic acid?
The canonical SMILES for 12-hydroxysulfonothioyloxydodecanoic acid is O=C(O)CCCCCCCCCCCOS(=O)(O)=S.
What is the InChIKey of 12-hydroxysulfonothioyloxydodecanoic acid?
The InChIKey is KMEDLXUOMCEWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5S2/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-17-19(15,16)18/h1-11H2,(H,13,14)(H,15,16,18).
What are the key properties of 12-hydroxysulfonothioyloxydodecanoic acid?
12-hydroxysulfonothioyloxydodecanoic acid has a molecular weight of 312.45 g/mol, XLogP of 3.12, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxysulfonothioyloxydodecanoic acid is sourced from PubChem (CID 54001849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).