dodecoxysulfonylcarbamic acid

C13H27NO5S — CID 54466347

IUPACdodecoxysulfonylcarbamic acid
SMILESCCCCCCCCCCCCOS(=O)(=O)NC(=O)O
InChIInChI=1S/C13H27NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)14-13(15)16/h14H,2-12H2,1H3,(H,15,16)
InChIKeyXFDCCZKXVNVDMT-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.44
Rot. Bonds13

About dodecoxysulfonylcarbamic acid

dodecoxysulfonylcarbamic acid (PubChem CID 54466347) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is dodecoxysulfonylcarbamic acid.

Molecular Properties

Compound Namedodecoxysulfonylcarbamic acid
PubChem CID54466347
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Namedodecoxysulfonylcarbamic acid
SMILESCCCCCCCCCCCCOS(=O)(=O)NC(=O)O
InChIInChI=1S/C13H27NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)14-13(15)16/h14H,2-12H2,1H3,(H,15,16)
InChIKeyXFDCCZKXVNVDMT-UHFFFAOYSA-N
XLogP3.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.44
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

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
6-decoxysulfonyloxyhexanoic acid
CID 87732084
2-dodecoxysulfonyloxyacetic acid
CID 174492161
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
CID 87182380
CID 87182380
Sodiumn-tridecylsulphate
CID 131877406
tridecyl hydrogen sulfate;hydrate
CID 88668618
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891

Frequently Asked Questions

What is the IUPAC name of dodecoxysulfonylcarbamic acid?
The IUPAC name of dodecoxysulfonylcarbamic acid (CID 54466347) is dodecoxysulfonylcarbamic acid.
What is the SMILES notation for dodecoxysulfonylcarbamic acid?
The canonical SMILES for dodecoxysulfonylcarbamic acid is CCCCCCCCCCCCOS(=O)(=O)NC(=O)O.
What is the InChIKey of dodecoxysulfonylcarbamic acid?
The InChIKey is XFDCCZKXVNVDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)14-13(15)16/h14H,2-12H2,1H3,(H,15,16).
What are the key properties of dodecoxysulfonylcarbamic acid?
dodecoxysulfonylcarbamic acid has a molecular weight of 309.43 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecoxysulfonylcarbamic acid is sourced from PubChem (CID 54466347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).