9-chloro-10-chlorosulfanyloctadecanoic acid

C18H34Cl2O2S — CID 71328773

IUPAC9-chloro-10-chlorosulfanyloctadecanoic acid
SMILESCCCCCCCCC(SCl)C(Cl)CCCCCCCC(=O)O
InChIInChI=1S/C18H34Cl2O2S/c1-2-3-4-5-8-11-14-17(23-20)16(19)13-10-7-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)
InChIKeyCHKKHLUBBPTDNX-UHFFFAOYSA-N
MW385.44 g/mol
LogP7.42
Rot. Bonds17

About 9-chloro-10-chlorosulfanyloctadecanoic acid

9-chloro-10-chlorosulfanyloctadecanoic acid (PubChem CID 71328773) has the molecular formula C18H34Cl2O2S and a molecular weight of 385.44 g/mol. Its IUPAC name is 9-chloro-10-chlorosulfanyloctadecanoic acid.

Molecular Properties

Compound Name9-chloro-10-chlorosulfanyloctadecanoic acid
PubChem CID71328773
Molecular FormulaC18H34Cl2O2S
Molecular Weight385.44 g/mol
Exact Mass384.17
IUPAC Name9-chloro-10-chlorosulfanyloctadecanoic acid
SMILESCCCCCCCCC(SCl)C(Cl)CCCCCCCC(=O)O
InChIInChI=1S/C18H34Cl2O2S/c1-2-3-4-5-8-11-14-17(23-20)16(19)13-10-7-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)
InChIKeyCHKKHLUBBPTDNX-UHFFFAOYSA-N
XLogP7.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 57.42
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'}

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Related Compounds

(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
(9R,10R)-9,10-dichlorotetradecanoic acid
CID 101341921
(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
CID 122201337
10-chloro-9-hydroxyoctadecanoic acid
CID 3014115
(9R,10S)-10-chloro-9-hydroxyoctadecanoic acid
CID 121231139
heptanoic acid;hexanoic acid;hydroiodide
CID 146317474
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
6-(2-carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295
7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
CID 15592179
(9S,10R)-10-(2-carboxyethylsulfanyl)-9-hydroxyoctadecanoic acid
CID 10046839
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of 9-chloro-10-chlorosulfanyloctadecanoic acid?
The IUPAC name of 9-chloro-10-chlorosulfanyloctadecanoic acid (CID 71328773) is 9-chloro-10-chlorosulfanyloctadecanoic acid.
What is the SMILES notation for 9-chloro-10-chlorosulfanyloctadecanoic acid?
The canonical SMILES for 9-chloro-10-chlorosulfanyloctadecanoic acid is CCCCCCCCC(SCl)C(Cl)CCCCCCCC(=O)O.
What is the InChIKey of 9-chloro-10-chlorosulfanyloctadecanoic acid?
The InChIKey is CHKKHLUBBPTDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34Cl2O2S/c1-2-3-4-5-8-11-14-17(23-20)16(19)13-10-7-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22).
What are the key properties of 9-chloro-10-chlorosulfanyloctadecanoic acid?
9-chloro-10-chlorosulfanyloctadecanoic acid has a molecular weight of 385.44 g/mol, XLogP of 7.42, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-10-chlorosulfanyloctadecanoic acid is sourced from PubChem (CID 71328773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).