[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate

C22H44O8S — CID 10389899

IUPAC[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31(28,29)30-22-20(26)18(24)17(23)19(25)21(22)27/h17-27H,2-16H2,1H3/t17?,18-,19+,20-,21-,22?/m1/s1
InChIKeyNJUJYGOURLUUIO-GFFXXBOJSA-N
MW468.65 g/mol
LogP2.00
Rot. Bonds17

About [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate

[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate (PubChem CID 10389899) has the molecular formula C22H44O8S and a molecular weight of 468.65 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate
PubChem CID10389899
Molecular FormulaC22H44O8S
Molecular Weight468.65 g/mol
Exact Mass468.28
IUPAC Name[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31(28,29)30-22-20(26)18(24)17(23)19(25)21(22)27/h17-27H,2-16H2,1H3/t17?,18-,19+,20-,21-,22?/m1/s1
InChIKeyNJUJYGOURLUUIO-GFFXXBOJSA-N
XLogP2.00
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 52.00
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_1', 'substructure': 'N/A'}

Analyze [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate
CID 101464980
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
hydroxymethyl heptane-1-sulfonate
CID 174685391
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
butyl pentane-1-sulfonate
CID 87956203
phosphanyl tetradecane-1-sulfonate
CID 139601424
ethyl decane-1-sulfonate
CID 22672297
ethyl dodecane-1-sulfonate
CID 91372072
ethyl nonane-1-sulfonate
CID 152681372

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate?
The IUPAC name of [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate (CID 10389899) is [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate.
What is the SMILES notation for [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate?
The canonical SMILES for [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate is CCCCCCCCCCCCCCCCS(=O)(=O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate?
The InChIKey is NJUJYGOURLUUIO-GFFXXBOJSA-N. The full InChI is InChI=1S/C22H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31(28,29)30-22-20(26)18(24)17(23)19(25)21(22)27/h17-27H,2-16H2,1H3/t17?,18-,19+,20-,21-,22?/m1/s1.
What are the key properties of [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate?
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate has a molecular weight of 468.65 g/mol, XLogP of 2.00, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate is sourced from PubChem (CID 10389899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).