1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol

C38H78O6S — CID 88828772

IUPAC1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol
SMILESCCCCCCCCCCCCCCCCC(O)C(O)CS(=O)(=O)CC(O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H78O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37(41)33-45(43,44)34-38(42)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34H2,1-2H3
InChIKeyIBYGKBNZASXIED-UHFFFAOYSA-N
MW663.10 g/mol
LogP9.59
Rot. Bonds36

About 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol

1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol (PubChem CID 88828772) has the molecular formula C38H78O6S and a molecular weight of 663.10 g/mol. Its IUPAC name is 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol.

Molecular Properties

Compound Name1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol
PubChem CID88828772
Molecular FormulaC38H78O6S
Molecular Weight663.10 g/mol
Exact Mass662.55
IUPAC Name1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol
SMILESCCCCCCCCCCCCCCCCC(O)C(O)CS(=O)(=O)CC(O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H78O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37(41)33-45(43,44)34-38(42)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34H2,1-2H3
InChIKeyIBYGKBNZASXIED-UHFFFAOYSA-N
XLogP9.59
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-methylsulfonylpentadecan-3-ol
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(2R,3R)-undecane-1,2,3-triol
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(2S,3S)-decane-1,2,3-triol
CID 12619492
16-methylheptadecane-7,8-diol
CID 118508542
icosane-2,5,6-triol
CID 90443113
heptadecane-2,5,6-triol
CID 90443080
1-fluoropentadecane-3,4-diol
CID 174316140
5,6-dihydroxyoctadecanoic acid
CID 5282926
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol?
The IUPAC name of 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol (CID 88828772) is 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol.
What is the SMILES notation for 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol?
The canonical SMILES for 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol is CCCCCCCCCCCCCCCCC(O)C(O)CS(=O)(=O)CC(O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol?
The InChIKey is IBYGKBNZASXIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)37(41)33-45(43,44)34-38(42)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol?
1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol has a molecular weight of 663.10 g/mol, XLogP of 9.59, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxynonadecylsulfonyl)nonadecane-2,3-diol is sourced from PubChem (CID 88828772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).