12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid

C22H35NO6S3 — CID 57170001

IUPAC12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCC(=O)Nc1ccccc1SCCCCSS(=O)(=O)O
InChIInChI=1S/C22H35NO6S3/c24-21(15-7-5-3-1-2-4-6-8-16-22(25)26)23-19-13-9-10-14-20(19)30-17-11-12-18-31-32(27,28)29/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26)(H,27,28,29)
InChIKeyBXZJTAOYRMKCGA-UHFFFAOYSA-N
MW505.72 g/mol
LogP6.02
Rot. Bonds19

About 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid

12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid (PubChem CID 57170001) has the molecular formula C22H35NO6S3 and a molecular weight of 505.72 g/mol. Its IUPAC name is 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid.

Molecular Properties

Compound Name12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
PubChem CID57170001
Molecular FormulaC22H35NO6S3
Molecular Weight505.72 g/mol
Exact Mass505.16
IUPAC Name12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCC(=O)Nc1ccccc1SCCCCSS(=O)(=O)O
InChIInChI=1S/C22H35NO6S3/c24-21(15-7-5-3-1-2-4-6-8-16-22(25)26)23-19-13-9-10-14-20(19)30-17-11-12-18-31-32(27,28)29/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26)(H,27,28,29)
InChIKeyBXZJTAOYRMKCGA-UHFFFAOYSA-N
XLogP6.02
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
CID 18795877
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
CID 18795733
(11-sulfosulfanylundecanoylamino)benzene
CID 134881745
3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid
CID 18795635
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
2-chloro-N-[2-[3-[2-[(2-chloroacetyl)amino]phenyl]sulfanylpropylsulfanyl]phenyl]acetamide
CID 16679797
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
CID 119317704
sodium (11-sulfonatosulfanylundecanoylamino)benzene
CID 134881744
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901

Frequently Asked Questions

What is the IUPAC name of 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid?
The IUPAC name of 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid (CID 57170001) is 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid.
What is the SMILES notation for 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid?
The canonical SMILES for 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid is O=C(O)CCCCCCCCCCC(=O)Nc1ccccc1SCCCCSS(=O)(=O)O.
What is the InChIKey of 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid?
The InChIKey is BXZJTAOYRMKCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6S3/c24-21(15-7-5-3-1-2-4-6-8-16-22(25)26)23-19-13-9-10-14-20(19)30-17-11-12-18-31-32(27,28)29/h9-10,13-14H,1-8,11-12,15-18H2,(H,23,24)(H,25,26)(H,27,28,29).
What are the key properties of 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid?
12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid has a molecular weight of 505.72 g/mol, XLogP of 6.02, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid is sourced from PubChem (CID 57170001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).