2-chloro-11-sulfoundecanoic acid

C11H21ClO5S — CID 121217362

IUPAC2-chloro-11-sulfoundecanoic acid
SMILESO=C(O)C(Cl)CCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C11H21ClO5S/c12-10(11(13)14)8-6-4-2-1-3-5-7-9-18(15,16)17/h10H,1-9H2,(H,13,14)(H,15,16,17)
InChIKeySINCAXVLYKZMHI-UHFFFAOYSA-N
MW300.80 g/mol
LogP2.69
Rot. Bonds11

About 2-chloro-11-sulfoundecanoic acid

2-chloro-11-sulfoundecanoic acid (PubChem CID 121217362) has the molecular formula C11H21ClO5S and a molecular weight of 300.80 g/mol. Its IUPAC name is 2-chloro-11-sulfoundecanoic acid.

Molecular Properties

Compound Name2-chloro-11-sulfoundecanoic acid
PubChem CID121217362
Molecular FormulaC11H21ClO5S
Molecular Weight300.80 g/mol
Exact Mass300.08
IUPAC Name2-chloro-11-sulfoundecanoic acid
SMILESO=C(O)C(Cl)CCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C11H21ClO5S/c12-10(11(13)14)8-6-4-2-1-3-5-7-9-18(15,16)17/h10H,1-9H2,(H,13,14)(H,15,16,17)
InChIKeySINCAXVLYKZMHI-UHFFFAOYSA-N
XLogP2.69
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.80
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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octane-1,8-disulfonic acid
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9,10-dichlorooctadecane-1-sulfonic acid
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16-methylheptadecane-1-sulfonic acid
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12,12-difluorododecane-1-sulfonic acid
CID 134206753
pentane-1,5-disulfonic acid;hydrate
CID 133062445
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
(2R)-2-chlorohexanoic acid
CID 12732681
14-bromotetradecane-1-sulfonic acid
CID 176903761
2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid
CID 150676400

Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-sulfoundecanoic acid?
The IUPAC name of 2-chloro-11-sulfoundecanoic acid (CID 121217362) is 2-chloro-11-sulfoundecanoic acid.
What is the SMILES notation for 2-chloro-11-sulfoundecanoic acid?
The canonical SMILES for 2-chloro-11-sulfoundecanoic acid is O=C(O)C(Cl)CCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 2-chloro-11-sulfoundecanoic acid?
The InChIKey is SINCAXVLYKZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO5S/c12-10(11(13)14)8-6-4-2-1-3-5-7-9-18(15,16)17/h10H,1-9H2,(H,13,14)(H,15,16,17).
What are the key properties of 2-chloro-11-sulfoundecanoic acid?
2-chloro-11-sulfoundecanoic acid has a molecular weight of 300.80 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-sulfoundecanoic acid is sourced from PubChem (CID 121217362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).