benzenesulfonic acid;sulfo hexanoate

C12H18O8S2 — CID 88733757

IUPACbenzenesulfonic acid;sulfo hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H12O5S.C6H6O3S/c1-2-3-4-5-6(7)11-12(8,9)10;7-10(8,9)6-4-2-1-3-5-6/h2-5H2,1H3,(H,8,9,10);1-5H,(H,7,8,9)
InChIKeyIPBVPGDLUGIDPI-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.85
Rot. Bonds6

About benzenesulfonic acid;sulfo hexanoate

benzenesulfonic acid;sulfo hexanoate (PubChem CID 88733757) has the molecular formula C12H18O8S2 and a molecular weight of 354.40 g/mol. Its IUPAC name is benzenesulfonic acid;sulfo hexanoate.

Molecular Properties

Compound Namebenzenesulfonic acid;sulfo hexanoate
PubChem CID88733757
Molecular FormulaC12H18O8S2
Molecular Weight354.40 g/mol
Exact Mass354.04
IUPAC Namebenzenesulfonic acid;sulfo hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H12O5S.C6H6O3S/c1-2-3-4-5-6(7)11-12(8,9)10;7-10(8,9)6-4-2-1-3-5-6/h2-5H2,1H3,(H,8,9,10);1-5H,(H,7,8,9)
InChIKeyIPBVPGDLUGIDPI-UHFFFAOYSA-N
XLogP1.85
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl docosanoate
CID 140514307
benzenesulfonic acid;nonane
CID 158294552
sodium;benzenesulfonic acid;nonanoate
CID 175280756
calcium;hydride;sulfo octadecanoate
CID 173018133
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
benzenesulfonic acid;butan-1-ol
CID 174774031
CID 172802375
CID 172802375
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
sodium;benzenesulfonic acid;hexadecane
CID 155229592

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;sulfo hexanoate?
The IUPAC name of benzenesulfonic acid;sulfo hexanoate (CID 88733757) is benzenesulfonic acid;sulfo hexanoate.
What is the SMILES notation for benzenesulfonic acid;sulfo hexanoate?
The canonical SMILES for benzenesulfonic acid;sulfo hexanoate is CCCCCC(=O)OS(=O)(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;sulfo hexanoate?
The InChIKey is IPBVPGDLUGIDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S.C6H6O3S/c1-2-3-4-5-6(7)11-12(8,9)10;7-10(8,9)6-4-2-1-3-5-6/h2-5H2,1H3,(H,8,9,10);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;sulfo hexanoate?
benzenesulfonic acid;sulfo hexanoate has a molecular weight of 354.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;sulfo hexanoate is sourced from PubChem (CID 88733757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).