1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid

C10H12F2O4S — CID 175877382

IUPAC1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid
SMILESCOc1cccc(CC(C(F)F)S(=O)(=O)O)c1
InChIInChI=1S/C10H12F2O4S/c1-16-8-4-2-3-7(5-8)6-9(10(11)12)17(13,14)15/h2-5,9-10H,6H2,1H3,(H,13,14,15)
InChIKeyHPQIUCQZFZRZBJ-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.76
Rot. Bonds5

About 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid

1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid (PubChem CID 175877382) has the molecular formula C10H12F2O4S and a molecular weight of 266.26 g/mol. Its IUPAC name is 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid
PubChem CID175877382
Molecular FormulaC10H12F2O4S
Molecular Weight266.26 g/mol
Exact Mass266.04
IUPAC Name1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid
SMILESCOc1cccc(CC(C(F)F)S(=O)(=O)O)c1
InChIInChI=1S/C10H12F2O4S/c1-16-8-4-2-3-7(5-8)6-9(10(11)12)17(13,14)15/h2-5,9-10H,6H2,1H3,(H,13,14,15)
InChIKeyHPQIUCQZFZRZBJ-UHFFFAOYSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethylsulfonyl-1-(3-methoxyphenyl)pentan-2-ol
CID 65095333
3-fluoro-4-(3-methoxyphenyl)butan-2-amine
CID 105450748
[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
CID 167673236
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
CID 113422144
(3-methoxyphenyl)methyl-methylsulfamic acid
CID 112705076
1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene
CID 104522131
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid?
The IUPAC name of 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid (CID 175877382) is 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid?
The canonical SMILES for 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid is COc1cccc(CC(C(F)F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid?
The InChIKey is HPQIUCQZFZRZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4S/c1-16-8-4-2-3-7(5-8)6-9(10(11)12)17(13,14)15/h2-5,9-10H,6H2,1H3,(H,13,14,15).
What are the key properties of 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid?
1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid has a molecular weight of 266.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid is sourced from PubChem (CID 175877382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).