hydroxymethyl heptane-1-sulfonate

C8H18O4S — CID 174685391

IUPAChydroxymethyl heptane-1-sulfonate
SMILESCCCCCCCS(=O)(=O)OCO
InChIInChI=1S/C8H18O4S/c1-2-3-4-5-6-7-13(10,11)12-8-9/h9H,2-8H2,1H3
InChIKeyKKDYHVKXYJXYOM-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.25
Rot. Bonds8

About hydroxymethyl heptane-1-sulfonate

hydroxymethyl heptane-1-sulfonate (PubChem CID 174685391) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is hydroxymethyl heptane-1-sulfonate.

Molecular Properties

Compound Namehydroxymethyl heptane-1-sulfonate
PubChem CID174685391
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Namehydroxymethyl heptane-1-sulfonate
SMILESCCCCCCCS(=O)(=O)OCO
InChIInChI=1S/C8H18O4S/c1-2-3-4-5-6-7-13(10,11)12-8-9/h9H,2-8H2,1H3
InChIKeyKKDYHVKXYJXYOM-UHFFFAOYSA-N
XLogP1.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
azane;ethyl hexane-1-sulfonate
CID 174617270
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
potassium;hydride;3-hydroxypropyl dodecane-1-sulfonate
CID 174767901
CID 87587825
CID 87587825
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
butyl pentane-1-sulfonate
CID 87956203
lithium octane-1-sulfonoperoxoate
CID 158949826

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl heptane-1-sulfonate?
The IUPAC name of hydroxymethyl heptane-1-sulfonate (CID 174685391) is hydroxymethyl heptane-1-sulfonate.
What is the SMILES notation for hydroxymethyl heptane-1-sulfonate?
The canonical SMILES for hydroxymethyl heptane-1-sulfonate is CCCCCCCS(=O)(=O)OCO.
What is the InChIKey of hydroxymethyl heptane-1-sulfonate?
The InChIKey is KKDYHVKXYJXYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-13(10,11)12-8-9/h9H,2-8H2,1H3.
What are the key properties of hydroxymethyl heptane-1-sulfonate?
hydroxymethyl heptane-1-sulfonate has a molecular weight of 210.29 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl heptane-1-sulfonate is sourced from PubChem (CID 174685391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).