bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate

C19H36O12S4 — CID 122600071

IUPACbis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate
SMILESO=S(=O)(CCCCCS(=O)(=O)OCS(=O)(=O)OC1CCCCC1)OCS(=O)(=O)OC1CCCCC1
InChIInChI=1S/C19H36O12S4/c20-32(21,28-16-34(24,25)30-18-10-4-1-5-11-18)14-8-3-9-15-33(22,23)29-17-35(26,27)31-19-12-6-2-7-13-19/h18-19H,1-17H2
InChIKeyKNOYFYQUUOCHLQ-UHFFFAOYSA-N
MW584.75 g/mol
LogP2.12
Rot. Bonds16

About bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate

bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate (PubChem CID 122600071) has the molecular formula C19H36O12S4 and a molecular weight of 584.75 g/mol. Its IUPAC name is bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate.

Molecular Properties

Compound Namebis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate
PubChem CID122600071
Molecular FormulaC19H36O12S4
Molecular Weight584.75 g/mol
Exact Mass584.11
IUPAC Namebis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate
SMILESO=S(=O)(CCCCCS(=O)(=O)OCS(=O)(=O)OC1CCCCC1)OCS(=O)(=O)OC1CCCCC1
InChIInChI=1S/C19H36O12S4/c20-32(21,28-16-34(24,25)30-18-10-4-1-5-11-18)14-8-3-9-15-33(22,23)29-17-35(26,27)31-19-12-6-2-7-13-19/h18-19H,1-17H2
InChIKeyKNOYFYQUUOCHLQ-UHFFFAOYSA-N
XLogP2.12
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate
CID 122599957
cyclohexyl propoxymethanesulfonate
CID 155066558
dicyclobutyl methanedisulfonate
CID 89440421
cyclohexyl 2-[di(propan-2-yl)amino]ethanesulfonate
CID 140941085
cyclopropyl 3-chloropropane-1-sulfonate
CID 175139715
1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate
CID 146230779
magnesium;cyclohexyl sulfamate;dihydrate
CID 20975864
cyclopentyl 2,2-dimethylpropane-1-sulfonate
CID 174663479
azanium cyclohexyl sulfate
CID 141164557
5-O-(methoxysulfonylmethyl) 1-O-(methylsulfonylmethyl) pentane-1,5-disulfonate
CID 122600098
6-O-cyclohexyloxysulfinyl 1-O-sulfino hexane-1,6-disulfonate
CID 156570827
dicyclobutyl sulfate
CID 87280468

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate?
The IUPAC name of bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate (CID 122600071) is bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate.
What is the SMILES notation for bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate?
The canonical SMILES for bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate is O=S(=O)(CCCCCS(=O)(=O)OCS(=O)(=O)OC1CCCCC1)OCS(=O)(=O)OC1CCCCC1.
What is the InChIKey of bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate?
The InChIKey is KNOYFYQUUOCHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O12S4/c20-32(21,28-16-34(24,25)30-18-10-4-1-5-11-18)14-8-3-9-15-33(22,23)29-17-35(26,27)31-19-12-6-2-7-13-19/h18-19H,1-17H2.
What are the key properties of bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate?
bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate has a molecular weight of 584.75 g/mol, XLogP of 2.12, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate is sourced from PubChem (CID 122600071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).