dipropan-2-yl butane-1,4-disulfonate

C10H22O6S2 — CID 168868085

IUPACdipropan-2-yl butane-1,4-disulfonate
SMILESCC(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)C
InChIInChI=1S/C10H22O6S2/c1-9(2)15-17(11,12)7-5-6-8-18(13,14)16-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyFHTIRWIDLJRMCZ-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.28
Rot. Bonds9

About dipropan-2-yl butane-1,4-disulfonate

dipropan-2-yl butane-1,4-disulfonate (PubChem CID 168868085) has the molecular formula C10H22O6S2 and a molecular weight of 302.41 g/mol. Its IUPAC name is dipropan-2-yl butane-1,4-disulfonate.

Molecular Properties

Compound Namedipropan-2-yl butane-1,4-disulfonate
PubChem CID168868085
Molecular FormulaC10H22O6S2
Molecular Weight302.41 g/mol
Exact Mass302.09
IUPAC Namedipropan-2-yl butane-1,4-disulfonate
SMILESCC(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)C
InChIInChI=1S/C10H22O6S2/c1-9(2)15-17(11,12)7-5-6-8-18(13,14)16-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyFHTIRWIDLJRMCZ-UHFFFAOYSA-N
XLogP1.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate
CID 122600158
3-methylbutan-2-yl pentane-1-sulfonate
CID 89438992
bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate
CID 122601171
propan-2-yloxysulfonylmethanesulfonic acid
CID 151617954
dihydroxymethyl heptane-1-sulfonate
CID 175282358
propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate
CID 140941119
3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate
CID 89440134
propan-2-yl 2-thiomorpholin-4-ylethanesulfonate
CID 140941096
propan-2-yl 2-triphenylstannylethanesulfonate
CID 5237307
dipropan-2-yl sulfate
CID 18096
1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
CID 122600070
1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
CID 122600077

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl butane-1,4-disulfonate?
The IUPAC name of dipropan-2-yl butane-1,4-disulfonate (CID 168868085) is dipropan-2-yl butane-1,4-disulfonate.
What is the SMILES notation for dipropan-2-yl butane-1,4-disulfonate?
The canonical SMILES for dipropan-2-yl butane-1,4-disulfonate is CC(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl butane-1,4-disulfonate?
The InChIKey is FHTIRWIDLJRMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6S2/c1-9(2)15-17(11,12)7-5-6-8-18(13,14)16-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of dipropan-2-yl butane-1,4-disulfonate?
dipropan-2-yl butane-1,4-disulfonate has a molecular weight of 302.41 g/mol, XLogP of 1.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl butane-1,4-disulfonate is sourced from PubChem (CID 168868085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).