ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate

C28H38ClNO7S — CID 18724615

IUPACethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(OS(=O)Nc2cc(Cl)c(O)c(C(=O)OCC)c2)c1
InChIInChI=1S/C28H38ClNO7S/c1-3-5-6-7-8-9-10-11-12-13-17-36-27(32)21-15-14-16-23(18-21)37-38(34)30-22-19-24(28(33)35-4-2)26(31)25(29)20-22/h14-16,18-20,30-31H,3-13,17H2,1-2H3
InChIKeyRVUZPJXHYXOTNQ-UHFFFAOYSA-N
MW568.13 g/mol
LogP7.37
Rot. Bonds18

About ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate

ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate (PubChem CID 18724615) has the molecular formula C28H38ClNO7S and a molecular weight of 568.13 g/mol. Its IUPAC name is ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate
PubChem CID18724615
Molecular FormulaC28H38ClNO7S
Molecular Weight568.13 g/mol
Exact Mass567.21
IUPAC Nameethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(OS(=O)Nc2cc(Cl)c(O)c(C(=O)OCC)c2)c1
InChIInChI=1S/C28H38ClNO7S/c1-3-5-6-7-8-9-10-11-12-13-17-36-27(32)21-15-14-16-23(18-21)37-38(34)30-22-19-24(28(33)35-4-2)26(31)25(29)20-22/h14-16,18-20,30-31H,3-13,17H2,1-2H3
InChIKeyRVUZPJXHYXOTNQ-UHFFFAOYSA-N
XLogP7.37
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 20670705
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene
CID 91080441
dodecyl 3-(chloroamino)benzoate
CID 88633538
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
octyl 3-chlorobenzoate
CID 527808
methane;pentyl 3-methoxybenzoate
CID 175424879
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
heptadecyl 3-methylbenzoate
CID 530478
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91737156
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate?
The IUPAC name of ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate (CID 18724615) is ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate?
The canonical SMILES for ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate is CCCCCCCCCCCCOC(=O)c1cccc(OS(=O)Nc2cc(Cl)c(O)c(C(=O)OCC)c2)c1.
What is the InChIKey of ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate?
The InChIKey is RVUZPJXHYXOTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClNO7S/c1-3-5-6-7-8-9-10-11-12-13-17-36-27(32)21-15-14-16-23(18-21)37-38(34)30-22-19-24(28(33)35-4-2)26(31)25(29)20-22/h14-16,18-20,30-31H,3-13,17H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate?
ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate has a molecular weight of 568.13 g/mol, XLogP of 7.37, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate is sourced from PubChem (CID 18724615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).