4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene

C19H29F3O2S — CID 159594806

IUPAC4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
SMILESCc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc1C(F)(F)F
InChIInChI=1S/C19H29F3O2S/c1-15-14-16(11-12-17(15)19(20,21)22)10-8-6-5-7-9-13-25(23,24)18(2,3)4/h11-12,14H,5-10,13H2,1-4H3
InChIKeyYXUWZXZAYBMQHH-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.72
Rot. Bonds8

About 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene

4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene (PubChem CID 159594806) has the molecular formula C19H29F3O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
PubChem CID159594806
Molecular FormulaC19H29F3O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC Name4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
SMILESCc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc1C(F)(F)F
InChIInChI=1S/C19H29F3O2S/c1-15-14-16(11-12-17(15)19(20,21)22)10-8-6-5-7-9-13-25(23,24)18(2,3)4/h11-12,14H,5-10,13H2,1-4H3
InChIKeyYXUWZXZAYBMQHH-UHFFFAOYSA-N
XLogP5.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine
CID 59546175
3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid
CID 59545381
1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
CID 59545904
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
4-hexyl-2-methoxy-1-(trifluoromethyl)benzene
CID 90733301
1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
CID 159769567
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene
CID 162551925
2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 158178293

Frequently Asked Questions

What is the IUPAC name of 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene (CID 159594806) is 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene is Cc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc1C(F)(F)F.
What is the InChIKey of 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene?
The InChIKey is YXUWZXZAYBMQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O2S/c1-15-14-16(11-12-17(15)19(20,21)22)10-8-6-5-7-9-13-25(23,24)18(2,3)4/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene?
4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene has a molecular weight of 378.50 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene is sourced from PubChem (CID 159594806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).