12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid

C19H38O6S — CID 21317662

IUPAC12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCCCC(=O)O)S(=O)(=O)CCO
InChIInChI=1S/C19H38O6S/c1-2-3-6-10-17(21)11-9-13-18(26(24,25)16-15-20)12-7-4-5-8-14-19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)
InChIKeyRWCBBFGXZXCUJG-UHFFFAOYSA-N
MW394.57 g/mol
LogP3.30
Rot. Bonds18

About 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid

12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid (PubChem CID 21317662) has the molecular formula C19H38O6S and a molecular weight of 394.57 g/mol. Its IUPAC name is 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid.

Molecular Properties

Compound Name12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid
PubChem CID21317662
Molecular FormulaC19H38O6S
Molecular Weight394.57 g/mol
Exact Mass394.24
IUPAC Name12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCCCC(=O)O)S(=O)(=O)CCO
InChIInChI=1S/C19H38O6S/c1-2-3-6-10-17(21)11-9-13-18(26(24,25)16-15-20)12-7-4-5-8-14-19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)
InChIKeyRWCBBFGXZXCUJG-UHFFFAOYSA-N
XLogP3.30
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid?
The IUPAC name of 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid (CID 21317662) is 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid.
What is the SMILES notation for 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid?
The canonical SMILES for 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid is CCCCCC(O)CCCC(CCCCCCC(=O)O)S(=O)(=O)CCO.
What is the InChIKey of 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid?
The InChIKey is RWCBBFGXZXCUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O6S/c1-2-3-6-10-17(21)11-9-13-18(26(24,25)16-15-20)12-7-4-5-8-14-19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23).
What are the key properties of 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid?
12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid has a molecular weight of 394.57 g/mol, XLogP of 3.30, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-8-(2-hydroxyethylsulfonyl)heptadecanoic acid is sourced from PubChem (CID 21317662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).