heptane-2-sulfinate

C7H15O2S- — CID 57081380

IUPACheptane-2-sulfinate
SMILESCCCCCC(C)S(=O)[O-]
InChIInChI=1S/C7H16O2S/c1-3-4-5-6-7(2)10(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1
InChIKeyTVXXHJBUZQUIKZ-UHFFFAOYSA-M
MW163.26 g/mol
LogP1.83
Rot. Bonds5

About heptane-2-sulfinate

heptane-2-sulfinate (PubChem CID 57081380) has the molecular formula C7H15O2S- and a molecular weight of 163.26 g/mol. Its IUPAC name is heptane-2-sulfinate.

Molecular Properties

Compound Nameheptane-2-sulfinate
PubChem CID57081380
Molecular FormulaC7H15O2S-
Molecular Weight163.26 g/mol
Exact Mass163.08
IUPAC Nameheptane-2-sulfinate
SMILESCCCCCC(C)S(=O)[O-]
InChIInChI=1S/C7H16O2S/c1-3-4-5-6-7(2)10(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1
InChIKeyTVXXHJBUZQUIKZ-UHFFFAOYSA-M
XLogP1.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
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

2-methylicosane-1-sulfinate
CID 130296320
zinc bis(butane-2-sulfinate)
CID 88826639
hydrogen sulfite;trimethyl(octyl)phosphanium
CID 173242970
lithium;octane;sulfite
CID 122668940
(2,3-dimethyl-3-octan-2-ylsulfinylbutan-2-yl)phosphane
CID 155439505
1-azidododecane-1-sulfinate
CID 174505372
dodecane-6-thiol
CID 18757094
1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane
CID 23320298
2-methylhexane-1-sulfinate
CID 57056486
decan-3-yl sulfite
CID 57298469
3-sulfanylhenicosanoic acid
CID 57128835
2-ethylhexane-1,1-disulfinate
CID 174747144

Frequently Asked Questions

What is the IUPAC name of heptane-2-sulfinate?
The IUPAC name of heptane-2-sulfinate (CID 57081380) is heptane-2-sulfinate.
What is the SMILES notation for heptane-2-sulfinate?
The canonical SMILES for heptane-2-sulfinate is CCCCCC(C)S(=O)[O-].
What is the InChIKey of heptane-2-sulfinate?
The InChIKey is TVXXHJBUZQUIKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O2S/c1-3-4-5-6-7(2)10(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1.
What are the key properties of heptane-2-sulfinate?
heptane-2-sulfinate has a molecular weight of 163.26 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-2-sulfinate is sourced from PubChem (CID 57081380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).