4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid

C10H11F3O3S — CID 87154776

IUPAC4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CCC(F)(F)F
InChIInChI=1S/C10H11F3O3S/c1-7-2-3-9(17(14,15)16)6-8(7)4-5-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyLAVKBWQIVIGCFE-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.74
Rot. Bonds3

About 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid

4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid (PubChem CID 87154776) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
PubChem CID87154776
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Name4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CCC(F)(F)F
InChIInChI=1S/C10H11F3O3S/c1-7-2-3-9(17(14,15)16)6-8(7)4-5-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyLAVKBWQIVIGCFE-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 22621208
3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid
CID 54378257
4-methyl-3-prop-2-enylbenzenesulfonic acid
CID 52911067
3-(cyanomethyl)-4-methylbenzenesulfonic acid
CID 87317914
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
CID 87155483
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid
CID 87851398
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921
3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid
CID 174858803

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The IUPAC name of 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid (CID 87154776) is 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1CCC(F)(F)F.
What is the InChIKey of 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The InChIKey is LAVKBWQIVIGCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c1-7-2-3-9(17(14,15)16)6-8(7)4-5-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid?
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid has a molecular weight of 268.26 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid is sourced from PubChem (CID 87154776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).