2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid

C3H5ClF2O4S — CID 87493305

IUPAC2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid
SMILESCC(F)(Cl)C(O)(F)S(=O)(=O)O
InChIInChI=1S/C3H5ClF2O4S/c1-2(4,5)3(6,7)11(8,9)10/h7H,1H3,(H,8,9,10)
InChIKeyRTADUZHHJLJUJM-UHFFFAOYSA-N
MW210.59 g/mol
LogP0.41
Rot. Bonds2

About 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid

2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid (PubChem CID 87493305) has the molecular formula C3H5ClF2O4S and a molecular weight of 210.59 g/mol. Its IUPAC name is 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid
PubChem CID87493305
Molecular FormulaC3H5ClF2O4S
Molecular Weight210.59 g/mol
Exact Mass209.96
IUPAC Name2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid
SMILESCC(F)(Cl)C(O)(F)S(=O)(=O)O
InChIInChI=1S/C3H5ClF2O4S/c1-2(4,5)3(6,7)11(8,9)10/h7H,1H3,(H,8,9,10)
InChIKeyRTADUZHHJLJUJM-UHFFFAOYSA-N
XLogP0.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.59
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloroethane-1,1-disulfonic acid
CID 154218709
1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid
CID 162539021
scandium;trichloromethanesulfonic acid
CID 175385777
methanesulfonyl chloride;trifluoromethanesulfonic acid
CID 174263970
iodomethane;trifluoromethanesulfonic acid
CID 87959782
trifluoromethanesulfonic acid cyanide
CID 171930627
formonitrile;trifluoromethanesulfonic acid
CID 87573592
methanethiol;trifluoromethanesulfonic acid
CID 171923949
1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
CID 87557611
chloro(trimethyl)silane;bis(trifluoromethanesulfonic acid)
CID 162109712
disulfanylmethane;trifluoromethanesulfonic acid
CID 171924126
trifluoromethanesulfonic acid;zinc
CID 45051803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid?
The IUPAC name of 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid (CID 87493305) is 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid is CC(F)(Cl)C(O)(F)S(=O)(=O)O.
What is the InChIKey of 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid?
The InChIKey is RTADUZHHJLJUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClF2O4S/c1-2(4,5)3(6,7)11(8,9)10/h7H,1H3,(H,8,9,10).
What are the key properties of 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid?
2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid has a molecular weight of 210.59 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,2-difluoro-1-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 87493305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).