hydrogen sulfite;octylcyclobutane

C12H25O3S- — CID 146190362

IUPAChydrogen sulfite;octylcyclobutane
SMILESCCCCCCCCC1CCC1.O=S([O-])O
InChIInChI=1S/C12H24.H2O3S/c1-2-3-4-5-6-7-9-12-10-8-11-12;1-4(2)3/h12H,2-11H2,1H3;(H2,1,2,3)/p-1
InChIKeyFLKOPFKSUKSBQU-UHFFFAOYSA-M
MW249.40 g/mol
LogP3.88
Rot. Bonds7

About hydrogen sulfite;octylcyclobutane

hydrogen sulfite;octylcyclobutane (PubChem CID 146190362) has the molecular formula C12H25O3S- and a molecular weight of 249.40 g/mol. Its IUPAC name is hydrogen sulfite;octylcyclobutane.

Molecular Properties

Compound Namehydrogen sulfite;octylcyclobutane
PubChem CID146190362
Molecular FormulaC12H25O3S-
Molecular Weight249.40 g/mol
Exact Mass249.15
IUPAC Namehydrogen sulfite;octylcyclobutane
SMILESCCCCCCCCC1CCC1.O=S([O-])O
InChIInChI=1S/C12H24.H2O3S/c1-2-3-4-5-6-7-9-12-10-8-11-12;1-4(2)3/h12H,2-11H2,1H3;(H2,1,2,3)/p-1
InChIKeyFLKOPFKSUKSBQU-UHFFFAOYSA-M
XLogP3.88
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl(oxo)phosphanium;hexylcyclobutane
CID 173138999
disodium;dodecylcyclobutane;hydride;phosphoric acid
CID 174480309
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
heptylcyclohexane;propan-2-one
CID 143570854
1,3-diheptylcyclohexane
CID 19973333
azane;heptylcyclohexane
CID 121434222
octadecane;pentadecylcyclopropane
CID 173301851
1,4-dihexylcyclohexane
CID 22947938
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfite;octylcyclobutane?
The IUPAC name of hydrogen sulfite;octylcyclobutane (CID 146190362) is hydrogen sulfite;octylcyclobutane.
What is the SMILES notation for hydrogen sulfite;octylcyclobutane?
The canonical SMILES for hydrogen sulfite;octylcyclobutane is CCCCCCCCC1CCC1.O=S([O-])O.
What is the InChIKey of hydrogen sulfite;octylcyclobutane?
The InChIKey is FLKOPFKSUKSBQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24.H2O3S/c1-2-3-4-5-6-7-9-12-10-8-11-12;1-4(2)3/h12H,2-11H2,1H3;(H2,1,2,3)/p-1.
What are the key properties of hydrogen sulfite;octylcyclobutane?
hydrogen sulfite;octylcyclobutane has a molecular weight of 249.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfite;octylcyclobutane is sourced from PubChem (CID 146190362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).