6-sulfooxyhex-3-ynyl sulfite

C6H9O7S2- — CID 118684568

IUPAC6-sulfooxyhex-3-ynyl sulfite
SMILESO=S([O-])OCCC#CCCOS(=O)(=O)O
InChIInChI=1S/C6H10O7S2/c7-14(8)12-5-3-1-2-4-6-13-15(9,10)11/h3-6H2,(H,7,8)(H,9,10,11)/p-1
InChIKeyOKJXYCRBDCQCAQ-UHFFFAOYSA-M
MW257.26 g/mol
LogP-0.60
Rot. Bonds6

About 6-sulfooxyhex-3-ynyl sulfite

6-sulfooxyhex-3-ynyl sulfite (PubChem CID 118684568) has the molecular formula C6H9O7S2- and a molecular weight of 257.26 g/mol. Its IUPAC name is 6-sulfooxyhex-3-ynyl sulfite.

Molecular Properties

Compound Name6-sulfooxyhex-3-ynyl sulfite
PubChem CID118684568
Molecular FormulaC6H9O7S2-
Molecular Weight257.26 g/mol
Exact Mass256.98
IUPAC Name6-sulfooxyhex-3-ynyl sulfite
SMILESO=S([O-])OCCC#CCCOS(=O)(=O)O
InChIInChI=1S/C6H10O7S2/c7-14(8)12-5-3-1-2-4-6-13-15(9,10)11/h3-6H2,(H,7,8)(H,9,10,11)/p-1
InChIKeyOKJXYCRBDCQCAQ-UHFFFAOYSA-M
XLogP-0.60
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,2-dichloro-3-sulfooxypropyl) sulfite
CID 118684556
3-sulfinooxypropyl hydrogen sulfate
CID 54529946
bis(ethane-1,2-diol);2-hydroxyethyl sulfite
CID 174827171
sodium;dodecyl hydrogen sulfate;hydride;hydrogen sulfite
CID 174853065
2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
3,3-dimethylbutyl hydrogen sulfate
CID 22662185
methylsulfonyloxymethyl sulfite
CID 58470984
3-(3-sulfinooxypropylsulfanyl)propyl hydrogen sulfate
CID 118684592
2-methoxyethyl sulfite
CID 54514151
propyl hydrogen sulfate;hydrate
CID 88639002
ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
CID 129051064
1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene
CID 90023014

Frequently Asked Questions

What is the IUPAC name of 6-sulfooxyhex-3-ynyl sulfite?
The IUPAC name of 6-sulfooxyhex-3-ynyl sulfite (CID 118684568) is 6-sulfooxyhex-3-ynyl sulfite.
What is the SMILES notation for 6-sulfooxyhex-3-ynyl sulfite?
The canonical SMILES for 6-sulfooxyhex-3-ynyl sulfite is O=S([O-])OCCC#CCCOS(=O)(=O)O.
What is the InChIKey of 6-sulfooxyhex-3-ynyl sulfite?
The InChIKey is OKJXYCRBDCQCAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O7S2/c7-14(8)12-5-3-1-2-4-6-13-15(9,10)11/h3-6H2,(H,7,8)(H,9,10,11)/p-1.
What are the key properties of 6-sulfooxyhex-3-ynyl sulfite?
6-sulfooxyhex-3-ynyl sulfite has a molecular weight of 257.26 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfooxyhex-3-ynyl sulfite is sourced from PubChem (CID 118684568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).