5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid

C14H29F2NO5S2 — CID 89153487

IUPAC5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)N(C(C)C)C(C)C)S(=O)(=O)O
InChIInChI=1S/C14H29F2NO5S2/c1-8-12(23(18,19)20)14(15,16)13(7,9-2)24(21,22)17(10(3)4)11(5)6/h10-12H,8-9H2,1-7H3,(H,18,19,20)
InChIKeyZQUJDMCXZBDDKD-UHFFFAOYSA-N
MW393.52 g/mol
LogP2.91
Rot. Bonds9

About 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid

5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid (PubChem CID 89153487) has the molecular formula C14H29F2NO5S2 and a molecular weight of 393.52 g/mol. Its IUPAC name is 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid
PubChem CID89153487
Molecular FormulaC14H29F2NO5S2
Molecular Weight393.52 g/mol
Exact Mass393.15
IUPAC Name5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)N(C(C)C)C(C)C)S(=O)(=O)O
InChIInChI=1S/C14H29F2NO5S2/c1-8-12(23(18,19)20)14(15,16)13(7,9-2)24(21,22)17(10(3)4)11(5)6/h10-12H,8-9H2,1-7H3,(H,18,19,20)
InChIKeyZQUJDMCXZBDDKD-UHFFFAOYSA-N
XLogP2.91
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The IUPAC name of 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid (CID 89153487) is 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid.
What is the SMILES notation for 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The canonical SMILES for 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid is CCC(C(F)(F)C(C)(CC)S(=O)(=O)N(C(C)C)C(C)C)S(=O)(=O)O.
What is the InChIKey of 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The InChIKey is ZQUJDMCXZBDDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2NO5S2/c1-8-12(23(18,19)20)14(15,16)13(7,9-2)24(21,22)17(10(3)4)11(5)6/h10-12H,8-9H2,1-7H3,(H,18,19,20).
What are the key properties of 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid?
5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid has a molecular weight of 393.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid is sourced from PubChem (CID 89153487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).