2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid

C10H11F3O4S — CID 170366954

IUPAC2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid
SMILESCc1c(F)c(OC(C)C)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C10H11F3O4S/c1-4(2)17-9-6(11)5(3)10(18(14,15)16)8(13)7(9)12/h4H,1-3H3,(H,14,15,16)
InChIKeyNNSQIIGDHWHNGW-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.45
Rot. Bonds3

About 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid

2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid (PubChem CID 170366954) has the molecular formula C10H11F3O4S and a molecular weight of 284.25 g/mol. Its IUPAC name is 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid
PubChem CID170366954
Molecular FormulaC10H11F3O4S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid
SMILESCc1c(F)c(OC(C)C)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C10H11F3O4S/c1-4(2)17-9-6(11)5(3)10(18(14,15)16)8(13)7(9)12/h4H,1-3H3,(H,14,15,16)
InChIKeyNNSQIIGDHWHNGW-UHFFFAOYSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene
CID 13411834
1,2,3,4-tetrafluoro-5-methyl-6-propan-2-yloxybenzene
CID 147057196
2,3,4,5-tetrafluoro-N,N-dimethyl-6-propan-2-yloxybenzenesulfonamide
CID 155578209
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
1-(2,3,5,6-tetrafluoro-4-propan-2-yloxyphenyl)ethanol
CID 174556288
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
3,4,5-trifluoro-2-methyl-6-(2,3,4-trifluoro-5-methyl-6-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 161278537
4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118880239
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
(2R)-2-(2,3,4,5,6-pentafluorophenoxy)-N,N-di(propan-2-yl)propanamide
CID 51962853
2,3-difluoro-1,5-dimethyl-4-propan-2-yloxybenzene
CID 143612370

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid?
The IUPAC name of 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid (CID 170366954) is 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid is Cc1c(F)c(OC(C)C)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid?
The InChIKey is NNSQIIGDHWHNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O4S/c1-4(2)17-9-6(11)5(3)10(18(14,15)16)8(13)7(9)12/h4H,1-3H3,(H,14,15,16).
What are the key properties of 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid?
2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid has a molecular weight of 284.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-6-methyl-4-propan-2-yloxybenzenesulfonic acid is sourced from PubChem (CID 170366954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).