2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene

C21H29NO4S — CID 20682023

IUPAC2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
SMILESCCCCOc1ccc(NS(=O)Oc2ccc(C)cc2OCCCC)cc1
InChIInChI=1S/C21H29NO4S/c1-4-6-14-24-19-11-9-18(10-12-19)22-27(23)26-20-13-8-17(3)16-21(20)25-15-7-5-2/h8-13,16,22H,4-7,14-15H2,1-3H3
InChIKeyZKNLKWPWKHZHFX-UHFFFAOYSA-N
MW391.53 g/mol
LogP5.42
Rot. Bonds12

About 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene

2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene (PubChem CID 20682023) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene.

Molecular Properties

Compound Name2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
PubChem CID20682023
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
SMILESCCCCOc1ccc(NS(=O)Oc2ccc(C)cc2OCCCC)cc1
InChIInChI=1S/C21H29NO4S/c1-4-6-14-24-19-11-9-18(10-12-19)22-27(23)26-20-13-8-17(3)16-21(20)25-15-7-5-2/h8-13,16,22H,4-7,14-15H2,1-3H3
InChIKeyZKNLKWPWKHZHFX-UHFFFAOYSA-N
XLogP5.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
CID 20682030
1-pentoxy-4-(sulfinoamino)benzene
CID 69101346
2-butoxy-1-iodo-4-methylbenzene
CID 174551219
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene
CID 20580342
4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855693
1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene
CID 18724561
2-chloro-4,6-dimethylphenol;1-chloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxy-3-methylbenzene
CID 91080441
2-(2,4-dimethylphenoxy)-N-(4-pentoxyphenyl)acetamide
CID 19166514
2-butoxy-4-methylbenzaldehyde
CID 162455333
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene?
The IUPAC name of 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene (CID 20682023) is 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene.
What is the SMILES notation for 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene?
The canonical SMILES for 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene is CCCCOc1ccc(NS(=O)Oc2ccc(C)cc2OCCCC)cc1.
What is the InChIKey of 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene?
The InChIKey is ZKNLKWPWKHZHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-4-6-14-24-19-11-9-18(10-12-19)22-27(23)26-20-13-8-17(3)16-21(20)25-15-7-5-2/h8-13,16,22H,4-7,14-15H2,1-3H3.
What are the key properties of 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene?
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene has a molecular weight of 391.53 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene is sourced from PubChem (CID 20682023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).