1,2,15-trichloropentadecane-1-sulfonic acid

C15H29Cl3O3S — CID 87485240

IUPAC1,2,15-trichloropentadecane-1-sulfonic acid
SMILESO=S(=O)(O)C(Cl)C(Cl)CCCCCCCCCCCCCCl
InChIInChI=1S/C15H29Cl3O3S/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-14(17)15(18)22(19,20)21/h14-15H,1-13H2,(H,19,20,21)
InChIKeyROMPKCXYELSJJK-UHFFFAOYSA-N
MW395.82 g/mol
LogP5.97
Rot. Bonds15

About 1,2,15-trichloropentadecane-1-sulfonic acid

1,2,15-trichloropentadecane-1-sulfonic acid (PubChem CID 87485240) has the molecular formula C15H29Cl3O3S and a molecular weight of 395.82 g/mol. Its IUPAC name is 1,2,15-trichloropentadecane-1-sulfonic acid.

Molecular Properties

Compound Name1,2,15-trichloropentadecane-1-sulfonic acid
PubChem CID87485240
Molecular FormulaC15H29Cl3O3S
Molecular Weight395.82 g/mol
Exact Mass394.09
IUPAC Name1,2,15-trichloropentadecane-1-sulfonic acid
SMILESO=S(=O)(O)C(Cl)C(Cl)CCCCCCCCCCCCCCl
InChIInChI=1S/C15H29Cl3O3S/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-14(17)15(18)22(19,20)21/h14-15H,1-13H2,(H,19,20,21)
InChIKeyROMPKCXYELSJJK-UHFFFAOYSA-N
XLogP5.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.82
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,9-trichlorononane-1,1-diol
CID 118275866
2,3,4,18-tetrachlorooctadecanoic acid
CID 118195492
6-chloro-2-hydroxyhexane-1-sulfonic acid
CID 166059321
3,4,18-trichloro-2-methyloctadecanoic acid
CID 87906411
1,1,2,3,7-pentachloroheptane
CID 90233122
9,10-dichlorooctadecane-1-sulfonic acid
CID 20540418
6-chlorohexylsulfamic acid
CID 139889503
2,10-dichlorodecane-1,1,1-triol
CID 118276052
12-chloro-2-(1-chloropropyl)dodecanoic acid
CID 139755597
10-chlorodecan-2-ol
CID 139625659
tetradecane-2,13-disulfonic acid
CID 155491142
(2R)-9-chlorononan-2-ol
CID 139766902

Frequently Asked Questions

What is the IUPAC name of 1,2,15-trichloropentadecane-1-sulfonic acid?
The IUPAC name of 1,2,15-trichloropentadecane-1-sulfonic acid (CID 87485240) is 1,2,15-trichloropentadecane-1-sulfonic acid.
What is the SMILES notation for 1,2,15-trichloropentadecane-1-sulfonic acid?
The canonical SMILES for 1,2,15-trichloropentadecane-1-sulfonic acid is O=S(=O)(O)C(Cl)C(Cl)CCCCCCCCCCCCCCl.
What is the InChIKey of 1,2,15-trichloropentadecane-1-sulfonic acid?
The InChIKey is ROMPKCXYELSJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29Cl3O3S/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-14(17)15(18)22(19,20)21/h14-15H,1-13H2,(H,19,20,21).
What are the key properties of 1,2,15-trichloropentadecane-1-sulfonic acid?
1,2,15-trichloropentadecane-1-sulfonic acid has a molecular weight of 395.82 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,15-trichloropentadecane-1-sulfonic acid is sourced from PubChem (CID 87485240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).