1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene

C24H33Cl2NO4S — CID 18724561

IUPAC1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene
SMILESCCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1
InChIInChI=1S/C24H33Cl2NO4S/c1-2-3-4-5-6-7-8-9-10-11-16-30-20-12-14-21(15-13-20)31-32(29)27-19-17-22(25)24(28)23(26)18-19/h12-15,17-18,27-28H,2-11,16H2,1H3
InChIKeySFISWTXIENZTRO-UHFFFAOYSA-N
MW502.50 g/mol
LogP8.07
Rot. Bonds16

About 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene

1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene (PubChem CID 18724561) has the molecular formula C24H33Cl2NO4S and a molecular weight of 502.50 g/mol. Its IUPAC name is 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene.

Molecular Properties

Compound Name1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene
PubChem CID18724561
Molecular FormulaC24H33Cl2NO4S
Molecular Weight502.50 g/mol
Exact Mass501.15
IUPAC Name1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene
SMILESCCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1
InChIInChI=1S/C24H33Cl2NO4S/c1-2-3-4-5-6-7-8-9-10-11-16-30-20-12-14-21(15-13-20)31-32(29)27-19-17-22(25)24(28)23(26)18-19/h12-15,17-18,27-28H,2-11,16H2,1H3
InChIKeySFISWTXIENZTRO-UHFFFAOYSA-N
XLogP8.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene
CID 91080441
2,6-dichloro-4-[(4-dodecoxyphenyl)methyl]phenol
CID 20650414
ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate
CID 18724615
3-chloro-N-ethyl-5-[[(4-hexadecoxyphenyl)-phenylmethoxy]sulfinylamino]-2-hydroxy-N-phenylbenzamide
CID 54439025
1-pentoxy-4-(sulfinoamino)benzene
CID 69101346
N-[5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-4-methylphenyl]benzamide
CID 18717002
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-octadecoxyphenol
CID 22179059
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene?
The IUPAC name of 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene (CID 18724561) is 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene.
What is the SMILES notation for 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene?
The canonical SMILES for 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene is CCCCCCCCCCCCOc1ccc(OS(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1.
What is the InChIKey of 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene?
The InChIKey is SFISWTXIENZTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2NO4S/c1-2-3-4-5-6-7-8-9-10-11-16-30-20-12-14-21(15-13-20)31-32(29)27-19-17-22(25)24(28)23(26)18-19/h12-15,17-18,27-28H,2-11,16H2,1H3.
What are the key properties of 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene?
1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene has a molecular weight of 502.50 g/mol, XLogP of 8.07, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene is sourced from PubChem (CID 18724561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).