CID 174331944

C7H16O8S2 — CID 174331944

IUPAC—
SMILESC=CCC(CO)CCO.O=S(=O)(O)S(=O)(=O)O
InChIInChI=1S/C7H14O2.H2O6S2/c1-2-3-7(6-9)4-5-8;1-7(2,3)8(4,5)6/h2,7-9H,1,3-6H2;(H,1,2,3)(H,4,5,6)
InChIKeyYORXHKQRSKWPCS-UHFFFAOYSA-N
MW292.33 g/mol
LogP-0.77
Rot. Bonds6

About CID 174331944

CID 174331944 (PubChem CID 174331944) has the molecular formula C7H16O8S2 and a molecular weight of 292.33 g/mol.

Molecular Properties

Compound NameCID 174331944
PubChem CID174331944
Molecular FormulaC7H16O8S2
Molecular Weight292.33 g/mol
Exact Mass292.03
IUPAC Name—
SMILESC=CCC(CO)CCO.O=S(=O)(O)S(=O)(=O)O
InChIInChI=1S/C7H14O2.H2O6S2/c1-2-3-7(6-9)4-5-8;1-7(2,3)8(4,5)6/h2,7-9H,1,3-6H2;(H,1,2,3)(H,4,5,6)
InChIKeyYORXHKQRSKWPCS-UHFFFAOYSA-N
XLogP-0.77
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 166665239
(2R,3R,5R)-5,7-dihydroxy-3-prop-2-enylheptane-2-sulfonamide
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3-(1-hydroxyhex-5-en-3-yloxy)hex-5-en-1-ol
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CID 175356762
CID 175356762

Frequently Asked Questions

What is the IUPAC name of CID 174331944?
The IUPAC name of CID 174331944 (CID 174331944) is not available.
What is the SMILES notation for CID 174331944?
The canonical SMILES for CID 174331944 is C=CCC(CO)CCO.O=S(=O)(O)S(=O)(=O)O.
What is the InChIKey of CID 174331944?
The InChIKey is YORXHKQRSKWPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.H2O6S2/c1-2-3-7(6-9)4-5-8;1-7(2,3)8(4,5)6/h2,7-9H,1,3-6H2;(H,1,2,3)(H,4,5,6).
What are the key properties of CID 174331944?
CID 174331944 has a molecular weight of 292.33 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174331944 is sourced from PubChem (CID 174331944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).