4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid

C10H20O9S — CID 155641941

IUPAC4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C10H20O9S/c11-7-6(19-10(14)9(13)8(7)12)5-18-3-1-2-4-20(15,16)17/h6-14H,1-5H2,(H,15,16,17)
InChIKeyJXLNUICNMCNXDS-UHFFFAOYSA-N
MW316.33 g/mol
LogP-2.53
Rot. Bonds7

About 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid

4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid (PubChem CID 155641941) has the molecular formula C10H20O9S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid
PubChem CID155641941
Molecular FormulaC10H20O9S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C10H20O9S/c11-7-6(19-10(14)9(13)8(7)12)5-18-3-1-2-4-20(15,16)17/h6-14H,1-5H2,(H,15,16,17)
InChIKeyJXLNUICNMCNXDS-UHFFFAOYSA-N
XLogP-2.53
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-2.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid with MolForge

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Related Compounds

4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(4-sulfobutoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]butane-1-sulfonic acid
CID 160896748
4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10-(hydroxymethyl)-15,20,25,30,35-pentakis(4-sulfobutoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]butane-1-sulfonic acid
CID 131634908
4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43S,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,35-tris(hydroxymethyl)-5,25,30-tris(4-sulfobutoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy]butane-1-sulfonic acid
CID 15978540
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
CID 71434014
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126
[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanesulfonic acid
CID 162640044
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl sulfamate
CID 53322463
(2S,3S,4S,5S,6R)-6-(aminooxymethyl)oxane-2,3,4,5-tetrol
CID 156617029
1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one
CID 59046447
(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol
CID 87171059

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid (CID 155641941) is 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid is O=S(=O)(O)CCCCOCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid?
The InChIKey is JXLNUICNMCNXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O9S/c11-7-6(19-10(14)9(13)8(7)12)5-18-3-1-2-4-20(15,16)17/h6-14H,1-5H2,(H,15,16,17).
What are the key properties of 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid?
4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid has a molecular weight of 316.33 g/mol, XLogP of -2.53, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid is sourced from PubChem (CID 155641941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).