1-chloro-6-oxohexane-2-sulfinate

C6H10ClO3S- — CID 174303226

IUPAC1-chloro-6-oxohexane-2-sulfinate
SMILESO=CCCCC(CCl)S(=O)[O-]
InChIInChI=1S/C6H11ClO3S/c7-5-6(11(9)10)3-1-2-4-8/h4,6H,1-3,5H2,(H,9,10)/p-1
InChIKeyQBOIKAYWYQWMRW-UHFFFAOYSA-M
MW197.66 g/mol
LogP0.84
Rot. Bonds6

About 1-chloro-6-oxohexane-2-sulfinate

1-chloro-6-oxohexane-2-sulfinate (PubChem CID 174303226) has the molecular formula C6H10ClO3S- and a molecular weight of 197.66 g/mol. Its IUPAC name is 1-chloro-6-oxohexane-2-sulfinate.

Molecular Properties

Compound Name1-chloro-6-oxohexane-2-sulfinate
PubChem CID174303226
Molecular FormulaC6H10ClO3S-
Molecular Weight197.66 g/mol
Exact Mass197.00
IUPAC Name1-chloro-6-oxohexane-2-sulfinate
SMILESO=CCCCC(CCl)S(=O)[O-]
InChIInChI=1S/C6H11ClO3S/c7-5-6(11(9)10)3-1-2-4-8/h4,6H,1-3,5H2,(H,9,10)/p-1
InChIKeyQBOIKAYWYQWMRW-UHFFFAOYSA-M
XLogP0.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;pentanedial;disulfite
CID 157242168
magnesium;hydride;5-propyloctanal
CID 173415253
5,5-dinitropentanal
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6,6-dichloro-5-phosphanylhexanal
CID 87231050
4-(2-oxoethenyl)octanedial
CID 162691295
6-sulfonylhexanal
CID 54064815
9-amino-5-propylnonanal
CID 151747721
pentanedial;silane
CID 173075190
pentadecanedial
CID 22887412
hydron;pentanedial
CID 87858118
5-non-8-enyltetradec-13-enal
CID 155605589
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-oxohexane-2-sulfinate?
The IUPAC name of 1-chloro-6-oxohexane-2-sulfinate (CID 174303226) is 1-chloro-6-oxohexane-2-sulfinate.
What is the SMILES notation for 1-chloro-6-oxohexane-2-sulfinate?
The canonical SMILES for 1-chloro-6-oxohexane-2-sulfinate is O=CCCCC(CCl)S(=O)[O-].
What is the InChIKey of 1-chloro-6-oxohexane-2-sulfinate?
The InChIKey is QBOIKAYWYQWMRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11ClO3S/c7-5-6(11(9)10)3-1-2-4-8/h4,6H,1-3,5H2,(H,9,10)/p-1.
What are the key properties of 1-chloro-6-oxohexane-2-sulfinate?
1-chloro-6-oxohexane-2-sulfinate has a molecular weight of 197.66 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-oxohexane-2-sulfinate is sourced from PubChem (CID 174303226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).