heptadecyl hydrogen sulfite

C17H36O3S — CID 57062838

IUPACheptadecyl hydrogen sulfite
SMILESCCCCCCCCCCCCCCCCCOS(=O)O
InChIInChI=1S/C17H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18)19/h2-17H2,1H3,(H,18,19)
InChIKeyASXKEHFPJVCNKJ-UHFFFAOYSA-N
MW320.54 g/mol
LogP6.01
Rot. Bonds17

About heptadecyl hydrogen sulfite

heptadecyl hydrogen sulfite (PubChem CID 57062838) has the molecular formula C17H36O3S and a molecular weight of 320.54 g/mol. Its IUPAC name is heptadecyl hydrogen sulfite.

Molecular Properties

Compound Nameheptadecyl hydrogen sulfite
PubChem CID57062838
Molecular FormulaC17H36O3S
Molecular Weight320.54 g/mol
Exact Mass320.24
IUPAC Nameheptadecyl hydrogen sulfite
SMILESCCCCCCCCCCCCCCCCCOS(=O)O
InChIInChI=1S/C17H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18)19/h2-17H2,1H3,(H,18,19)
InChIKeyASXKEHFPJVCNKJ-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 56.01
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

nonadecyl hydrogen sulfite
CID 57310669
pentadecyl pentyl sulfite
CID 6421054
pentyl undecyl sulfite
CID 6421050
butyl tetradecyl sulfite
CID 6420804
butyl pentyl sulfite
CID 6420768
ethyl hexyl sulfite
CID 87282770
methane;octyl sulfite
CID 159287523
lithium;dodecyl sulfite;hydride
CID 174417370
butyl sulfino sulfite
CID 152733592
potassium;hydride;octyl sulfite
CID 174439661
chloro octyl sulfite
CID 19822778
1-tert-butylperoxyhexane;sulfino hydrogen sulfite
CID 175112722

Frequently Asked Questions

What is the IUPAC name of heptadecyl hydrogen sulfite?
The IUPAC name of heptadecyl hydrogen sulfite (CID 57062838) is heptadecyl hydrogen sulfite.
What is the SMILES notation for heptadecyl hydrogen sulfite?
The canonical SMILES for heptadecyl hydrogen sulfite is CCCCCCCCCCCCCCCCCOS(=O)O.
What is the InChIKey of heptadecyl hydrogen sulfite?
The InChIKey is ASXKEHFPJVCNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18)19/h2-17H2,1H3,(H,18,19).
What are the key properties of heptadecyl hydrogen sulfite?
heptadecyl hydrogen sulfite has a molecular weight of 320.54 g/mol, XLogP of 6.01, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl hydrogen sulfite is sourced from PubChem (CID 57062838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).