dibutyl benzene-1,3-disulfonate

C14H22O6S2 — CID 139702267

IUPACdibutyl benzene-1,3-disulfonate
SMILESCCCCOS(=O)(=O)c1cccc(S(=O)(=O)OCCCC)c1
InChIInChI=1S/C14H22O6S2/c1-3-5-10-19-21(15,16)13-8-7-9-14(12-13)22(17,18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyTZJJTSDLORLVLT-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.70
Rot. Bonds10

About dibutyl benzene-1,3-disulfonate

dibutyl benzene-1,3-disulfonate (PubChem CID 139702267) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is dibutyl benzene-1,3-disulfonate.

Molecular Properties

Compound Namedibutyl benzene-1,3-disulfonate
PubChem CID139702267
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Namedibutyl benzene-1,3-disulfonate
SMILESCCCCOS(=O)(=O)c1cccc(S(=O)(=O)OCCCC)c1
InChIInChI=1S/C14H22O6S2/c1-3-5-10-19-21(15,16)13-8-7-9-14(12-13)22(17,18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyTZJJTSDLORLVLT-UHFFFAOYSA-N
XLogP2.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.70
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

decyl 3-methylbenzenesulfonate
CID 174294135
butyl benzenesulfonate;ethyl benzenesulfonate
CID 22372625
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;octyl benzenesulfonate
CID 166707039

Frequently Asked Questions

What is the IUPAC name of dibutyl benzene-1,3-disulfonate?
The IUPAC name of dibutyl benzene-1,3-disulfonate (CID 139702267) is dibutyl benzene-1,3-disulfonate.
What is the SMILES notation for dibutyl benzene-1,3-disulfonate?
The canonical SMILES for dibutyl benzene-1,3-disulfonate is CCCCOS(=O)(=O)c1cccc(S(=O)(=O)OCCCC)c1.
What is the InChIKey of dibutyl benzene-1,3-disulfonate?
The InChIKey is TZJJTSDLORLVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-3-5-10-19-21(15,16)13-8-7-9-14(12-13)22(17,18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3.
What are the key properties of dibutyl benzene-1,3-disulfonate?
dibutyl benzene-1,3-disulfonate has a molecular weight of 350.46 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl benzene-1,3-disulfonate is sourced from PubChem (CID 139702267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).