dihydroxymethyl heptane-1-sulfonate

C8H18O5S — CID 175282358

IUPACdihydroxymethyl heptane-1-sulfonate
SMILESCCCCCCCS(=O)(=O)OC(O)O
InChIInChI=1S/C8H18O5S/c1-2-3-4-5-6-7-14(11,12)13-8(9)10/h8-10H,2-7H2,1H3
InChIKeyZHRQKIUQFAAKTE-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.57
Rot. Bonds8

About dihydroxymethyl heptane-1-sulfonate

dihydroxymethyl heptane-1-sulfonate (PubChem CID 175282358) has the molecular formula C8H18O5S and a molecular weight of 226.29 g/mol. Its IUPAC name is dihydroxymethyl heptane-1-sulfonate.

Molecular Properties

Compound Namedihydroxymethyl heptane-1-sulfonate
PubChem CID175282358
Molecular FormulaC8H18O5S
Molecular Weight226.29 g/mol
Exact Mass226.09
IUPAC Namedihydroxymethyl heptane-1-sulfonate
SMILESCCCCCCCS(=O)(=O)OC(O)O
InChIInChI=1S/C8H18O5S/c1-2-3-4-5-6-7-14(11,12)13-8(9)10/h8-10H,2-7H2,1H3
InChIKeyZHRQKIUQFAAKTE-UHFFFAOYSA-N
XLogP0.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-methylbutan-2-yl pentane-1-sulfonate
CID 89438992
sodium;dihydroxymethyl ethanesulfonate;hydride
CID 174433605
3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate
CID 89440134
hydroxymethyl heptane-1-sulfonate
CID 174685391
1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
phosphanyl tetradecane-1-sulfonate
CID 139601424
ethyl nonane-1-sulfonate
CID 152681372
lithium octane-1-sulfonoperoxoate
CID 158949826
octylsulfonylmethanol
CID 71381698

Frequently Asked Questions

What is the IUPAC name of dihydroxymethyl heptane-1-sulfonate?
The IUPAC name of dihydroxymethyl heptane-1-sulfonate (CID 175282358) is dihydroxymethyl heptane-1-sulfonate.
What is the SMILES notation for dihydroxymethyl heptane-1-sulfonate?
The canonical SMILES for dihydroxymethyl heptane-1-sulfonate is CCCCCCCS(=O)(=O)OC(O)O.
What is the InChIKey of dihydroxymethyl heptane-1-sulfonate?
The InChIKey is ZHRQKIUQFAAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5S/c1-2-3-4-5-6-7-14(11,12)13-8(9)10/h8-10H,2-7H2,1H3.
What are the key properties of dihydroxymethyl heptane-1-sulfonate?
dihydroxymethyl heptane-1-sulfonate has a molecular weight of 226.29 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxymethyl heptane-1-sulfonate is sourced from PubChem (CID 175282358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).