5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate

C9H20O11S4 — CID 122600098

IUPAC5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate
SMILESCOS(=O)(=O)COS(=O)(=O)CCCCCS(=O)(=O)OCS(C)(=O)=O
InChIInChI=1S/C9H20O11S4/c1-18-24(16,17)9-20-23(14,15)7-5-3-4-6-22(12,13)19-8-21(2,10)11/h3-9H2,1-2H3
InChIKeyMMTKXZCXDPITBS-UHFFFAOYSA-N
MW432.52 g/mol
LogP-1.21
Rot. Bonds13

About 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate

5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate (PubChem CID 122600098) has the molecular formula C9H20O11S4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate.

Molecular Properties

Compound Name5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate
PubChem CID122600098
Molecular FormulaC9H20O11S4
Molecular Weight432.52 g/mol
Exact Mass431.99
IUPAC Name5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate
SMILESCOS(=O)(=O)COS(=O)(=O)CCCCCS(=O)(=O)OCS(C)(=O)=O
InChIInChI=1S/C9H20O11S4/c1-18-24(16,17)9-20-23(14,15)7-5-3-4-6-22(12,13)19-8-21(2,10)11/h3-9H2,1-2H3
InChIKeyMMTKXZCXDPITBS-UHFFFAOYSA-N
XLogP-1.21
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
azane;ethyl hexane-1-sulfonate
CID 174617270
methyl 20-oxoicosane-1-sulfonate
CID 22890276
bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate
CID 122600071
methyl 10,10,10-trifluorodecane-1-sulfonate
CID 150831281
tridecyl tridecane-1-sulfonate
CID 123645713
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
hexadecyl octane-1-sulfonate
CID 172859291
methyl 3-methoxypropane-1-sulfonate
CID 59109575
hydroxymethyl heptane-1-sulfonate
CID 174685391

Frequently Asked Questions

What is the IUPAC name of 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate?
The IUPAC name of 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate (CID 122600098) is 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate.
What is the SMILES notation for 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate?
The canonical SMILES for 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate is COS(=O)(=O)COS(=O)(=O)CCCCCS(=O)(=O)OCS(C)(=O)=O.
What is the InChIKey of 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate?
The InChIKey is MMTKXZCXDPITBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O11S4/c1-18-24(16,17)9-20-23(14,15)7-5-3-4-6-22(12,13)19-8-21(2,10)11/h3-9H2,1-2H3.
What are the key properties of 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate?
5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate has a molecular weight of 432.52 g/mol, XLogP of -1.21, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate is sourced from PubChem (CID 122600098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).