(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate

C12H28O12S2 — CID 23617416

IUPAC(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCOS(C)(=O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H14O6S2.C6H14O6/c1-13(7,8)11-5-3-4-6-12-14(2,9)10;7-1-3(9)5(11)6(12)4(10)2-8/h3-6H2,1-2H3;3-12H,1-2H2/t;3-,4-,5-,6-/m.1/s1
InChIKeyNGVVRBOJODHOND-WKWWPMDXSA-N
MW428.48 g/mol
LogP-3.87
Rot. Bonds12

About (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate

(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate (PubChem CID 23617416) has the molecular formula C12H28O12S2 and a molecular weight of 428.48 g/mol. Its IUPAC name is (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate.

Molecular Properties

Compound Name(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate
PubChem CID23617416
Molecular FormulaC12H28O12S2
Molecular Weight428.48 g/mol
Exact Mass428.10
IUPAC Name(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCOS(C)(=O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H14O6S2.C6H14O6/c1-13(7,8)11-5-3-4-6-12-14(2,9)10;7-1-3(9)5(11)6(12)4(10)2-8/h3-6H2,1-2H3;3-12H,1-2H2/t;3-,4-,5-,6-/m.1/s1
InChIKeyNGVVRBOJODHOND-WKWWPMDXSA-N
XLogP-3.87
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.48
LogP ≤ 5-3.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
5-hydroxypentyl methanesulfonate
CID 19894604
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
6-methylheptyl methanesulfonate
CID 59379076
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
[(2R,3R,4R,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505818

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate?
The IUPAC name of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate (CID 23617416) is (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate.
What is the SMILES notation for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate?
The canonical SMILES for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate is CS(=O)(=O)OCCCCOS(C)(=O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate?
The InChIKey is NGVVRBOJODHOND-WKWWPMDXSA-N. The full InChI is InChI=1S/C6H14O6S2.C6H14O6/c1-13(7,8)11-5-3-4-6-12-14(2,9)10;7-1-3(9)5(11)6(12)4(10)2-8/h3-6H2,1-2H3;3-12H,1-2H2/t;3-,4-,5-,6-/m.1/s1.
What are the key properties of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate?
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate has a molecular weight of 428.48 g/mol, XLogP of -3.87, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate is sourced from PubChem (CID 23617416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).