1,3-disulfooxybutan-2-yl hydrogen sulfate

C4H10O12S3 — CID 118687694

IUPAC1,3-disulfooxybutan-2-yl hydrogen sulfate
SMILESCC(OS(=O)(=O)O)C(COS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C4H10O12S3/c1-3(15-18(8,9)10)4(16-19(11,12)13)2-14-17(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)(H,8,9,10)(H,11,12,13)
InChIKeyQFYDYUZQSNGOFO-UHFFFAOYSA-N
MW346.31 g/mol
LogP-1.80
Rot. Bonds8

About 1,3-disulfooxybutan-2-yl hydrogen sulfate

1,3-disulfooxybutan-2-yl hydrogen sulfate (PubChem CID 118687694) has the molecular formula C4H10O12S3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1,3-disulfooxybutan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name1,3-disulfooxybutan-2-yl hydrogen sulfate
PubChem CID118687694
Molecular FormulaC4H10O12S3
Molecular Weight346.31 g/mol
Exact Mass345.93
IUPAC Name1,3-disulfooxybutan-2-yl hydrogen sulfate
SMILESCC(OS(=O)(=O)O)C(COS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C4H10O12S3/c1-3(15-18(8,9)10)4(16-19(11,12)13)2-14-17(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)(H,8,9,10)(H,11,12,13)
InChIKeyQFYDYUZQSNGOFO-UHFFFAOYSA-N
XLogP-1.80
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
CID 155613480
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfooxyhexanoyl]amino]propylamino]-1-sulfooxyethyl]-2,3,4-trisulfooxybutyl] hydrogen sulfate
CID 14403983
(2-amino-4-methylpentyl) hydrogen sulfate
CID 73425010
2-(ethylamino)propyl hydrogen sulfate
CID 123389087
azane;1,4-dihydroxypentan-3-yl hydrogen sulfate
CID 174144532
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
CID 141203293
(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546
[(1S,2R,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 89316797

Frequently Asked Questions

What is the IUPAC name of 1,3-disulfooxybutan-2-yl hydrogen sulfate?
The IUPAC name of 1,3-disulfooxybutan-2-yl hydrogen sulfate (CID 118687694) is 1,3-disulfooxybutan-2-yl hydrogen sulfate.
What is the SMILES notation for 1,3-disulfooxybutan-2-yl hydrogen sulfate?
The canonical SMILES for 1,3-disulfooxybutan-2-yl hydrogen sulfate is CC(OS(=O)(=O)O)C(COS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of 1,3-disulfooxybutan-2-yl hydrogen sulfate?
The InChIKey is QFYDYUZQSNGOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O12S3/c1-3(15-18(8,9)10)4(16-19(11,12)13)2-14-17(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)(H,8,9,10)(H,11,12,13).
What are the key properties of 1,3-disulfooxybutan-2-yl hydrogen sulfate?
1,3-disulfooxybutan-2-yl hydrogen sulfate has a molecular weight of 346.31 g/mol, XLogP of -1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-disulfooxybutan-2-yl hydrogen sulfate is sourced from PubChem (CID 118687694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).