5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol

C31H56O6S — CID 70392347

IUPAC5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCC(CC(O)C(O)C(O)S(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C31H56O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(37-3)25-29(32)30(33)31(34)38(35,36)28-23-21-26(2)22-24-28/h21-24,27,29-34H,4-20,25H2,1-3H3
InChIKeyNBPSGQUKFCXUGR-UHFFFAOYSA-N
MW556.85 g/mol
LogP6.87
Rot. Bonds24

About 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol

5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol (PubChem CID 70392347) has the molecular formula C31H56O6S and a molecular weight of 556.85 g/mol. Its IUPAC name is 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol.

Molecular Properties

Compound Name5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol
PubChem CID70392347
Molecular FormulaC31H56O6S
Molecular Weight556.85 g/mol
Exact Mass556.38
IUPAC Name5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCC(CC(O)C(O)C(O)S(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C31H56O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(37-3)25-29(32)30(33)31(34)38(35,36)28-23-21-26(2)22-24-28/h21-24,27,29-34H,4-20,25H2,1-3H3
InChIKeyNBPSGQUKFCXUGR-UHFFFAOYSA-N
XLogP6.87
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.85
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol?
The IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol (CID 70392347) is 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol.
What is the SMILES notation for 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol?
The canonical SMILES for 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol is CCCCCCCCCCCCCCCCCCC(CC(O)C(O)C(O)S(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol?
The InChIKey is NBPSGQUKFCXUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(37-3)25-29(32)30(33)31(34)38(35,36)28-23-21-26(2)22-24-28/h21-24,27,29-34H,4-20,25H2,1-3H3.
What are the key properties of 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol?
5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol has a molecular weight of 556.85 g/mol, XLogP of 6.87, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol is sourced from PubChem (CID 70392347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).