heptan-2-yl hydrogen sulfite

C7H16O3S — CID 87282847

IUPACheptan-2-yl hydrogen sulfite
SMILESCCCCCC(C)OS(=O)O
InChIInChI=1S/C7H16O3S/c1-3-4-5-6-7(2)10-11(8)9/h7H,3-6H2,1-2H3,(H,8,9)
InChIKeyVKSPNKWTXDQJMV-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.11
Rot. Bonds6

About heptan-2-yl hydrogen sulfite

heptan-2-yl hydrogen sulfite (PubChem CID 87282847) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is heptan-2-yl hydrogen sulfite.

Molecular Properties

Compound Nameheptan-2-yl hydrogen sulfite
PubChem CID87282847
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Nameheptan-2-yl hydrogen sulfite
SMILESCCCCCC(C)OS(=O)O
InChIInChI=1S/C7H16O3S/c1-3-4-5-6-7(2)10-11(8)9/h7H,3-6H2,1-2H3,(H,8,9)
InChIKeyVKSPNKWTXDQJMV-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.11
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

octan-2-yl hydrogen sulfite
CID 57307122
1-iododecyl hydrogen sulfite
CID 175160280
tridecane-6,8-disulfinic acid
CID 57035995
pentacosan-2-yl acetate
CID 173416941
heptan-2-yloxymethanethioic S-acid
CID 174407219
heptadecan-2-yl hydrogen carbonate
CID 87300493
1-cyclohexyloctan-2-yl hydrogen sulfite
CID 176893833
dodecan-2-yl carbamate
CID 87166225
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
hexadecan-2-yl propanoate
CID 154494346
2-(sulfinoamino)decane
CID 57421744

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl hydrogen sulfite?
The IUPAC name of heptan-2-yl hydrogen sulfite (CID 87282847) is heptan-2-yl hydrogen sulfite.
What is the SMILES notation for heptan-2-yl hydrogen sulfite?
The canonical SMILES for heptan-2-yl hydrogen sulfite is CCCCCC(C)OS(=O)O.
What is the InChIKey of heptan-2-yl hydrogen sulfite?
The InChIKey is VKSPNKWTXDQJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-3-4-5-6-7(2)10-11(8)9/h7H,3-6H2,1-2H3,(H,8,9).
What are the key properties of heptan-2-yl hydrogen sulfite?
heptan-2-yl hydrogen sulfite has a molecular weight of 180.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl hydrogen sulfite is sourced from PubChem (CID 87282847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).