9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid

C19H29NO6S2 — CID 18795877

IUPAC9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
SMILESO=C(O)CCCCCCCC(=O)Nc1ccccc1SCCCCS(=O)(=O)O
InChIInChI=1S/C19H29NO6S2/c21-18(12-4-2-1-3-5-13-19(22)23)20-16-10-6-7-11-17(16)27-14-8-9-15-28(24,25)26/h6-7,10-11H,1-5,8-9,12-15H2,(H,20,21)(H,22,23)(H,24,25,26)
InChIKeyVRTZVQYXBHMGLI-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.20
Rot. Bonds15

About 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid

9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid (PubChem CID 18795877) has the molecular formula C19H29NO6S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid.

Molecular Properties

Compound Name9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
PubChem CID18795877
Molecular FormulaC19H29NO6S2
Molecular Weight431.58 g/mol
Exact Mass431.14
IUPAC Name9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid
SMILESO=C(O)CCCCCCCC(=O)Nc1ccccc1SCCCCS(=O)(=O)O
InChIInChI=1S/C19H29NO6S2/c21-18(12-4-2-1-3-5-13-19(22)23)20-16-10-6-7-11-17(16)27-14-8-9-15-28(24,25)26/h6-7,10-11H,1-5,8-9,12-15H2,(H,20,21)(H,22,23)(H,24,25,26)
InChIKeyVRTZVQYXBHMGLI-UHFFFAOYSA-N
XLogP4.20
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
CID 57170001
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
CID 18795733
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
6-(benzenesulfonyl)-N-(2-hydroxyphenyl)hexanamide
CID 135365962
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
44-anilino-44-oxotetratetracontanoic acid
CID 152661091

Frequently Asked Questions

What is the IUPAC name of 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid?
The IUPAC name of 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid (CID 18795877) is 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid.
What is the SMILES notation for 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid?
The canonical SMILES for 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid is O=C(O)CCCCCCCC(=O)Nc1ccccc1SCCCCS(=O)(=O)O.
What is the InChIKey of 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid?
The InChIKey is VRTZVQYXBHMGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S2/c21-18(12-4-2-1-3-5-13-19(22)23)20-16-10-6-7-11-17(16)27-14-8-9-15-28(24,25)26/h6-7,10-11H,1-5,8-9,12-15H2,(H,20,21)(H,22,23)(H,24,25,26).
What are the key properties of 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid?
9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid has a molecular weight of 431.58 g/mol, XLogP of 4.20, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-9-[2-(4-sulfobutylsulfanyl)anilino]nonanoic acid is sourced from PubChem (CID 18795877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).