sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid

C6H15NO12S2 — CID 22818655

IUPACsulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
SMILESO=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O
InChIInChI=1S/C6H13NO8S.H2O4S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;1-5(2,3)4/h1,3-7,9-12H,2H2,(H,13,14,15);(H2,1,2,3,4)/t3-,4+,5+,6+;/m0./s1
InChIKeyBQMYQFPRDWNIOJ-BTVCFUMJSA-N
MW357.32 g/mol
LogP-4.63
Rot. Bonds7

About sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid

sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid (PubChem CID 22818655) has the molecular formula C6H15NO12S2 and a molecular weight of 357.32 g/mol. Its IUPAC name is sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid.

Molecular Properties

Compound Namesulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
PubChem CID22818655
Molecular FormulaC6H15NO12S2
Molecular Weight357.32 g/mol
Exact Mass357.00
IUPAC Namesulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
SMILESO=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O
InChIInChI=1S/C6H13NO8S.H2O4S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;1-5(2,3)4/h1,3-7,9-12H,2H2,(H,13,14,15);(H2,1,2,3,4)/t3-,4+,5+,6+;/m0./s1
InChIKeyBQMYQFPRDWNIOJ-BTVCFUMJSA-N
XLogP-4.63
TPSA238.99 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 5-4.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 57350174
methane;phosphane;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 121334059
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
CID 171149399
(2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid
CID 87236956
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(silylamino)hexanal
CID 173425363
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448
3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid
CID 141059913
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid?
The IUPAC name of sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid (CID 22818655) is sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid.
What is the SMILES notation for sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid?
The canonical SMILES for sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid is O=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid?
The InChIKey is BQMYQFPRDWNIOJ-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H13NO8S.H2O4S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;1-5(2,3)4/h1,3-7,9-12H,2H2,(H,13,14,15);(H2,1,2,3,4)/t3-,4+,5+,6+;/m0./s1.
What are the key properties of sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid?
sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid has a molecular weight of 357.32 g/mol, XLogP of -4.63, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid is sourced from PubChem (CID 22818655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).