2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid

C13H14ClFO5S — CID 103135517

IUPAC2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
SMILESCC1CCC(CS(=O)(=O)c2cc(F)c(Cl)c(C(=O)O)c2)O1
InChIInChI=1S/C13H14ClFO5S/c1-7-2-3-8(20-7)6-21(18,19)9-4-10(13(16)17)12(14)11(15)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyKQHZIORGBXBWKC-UHFFFAOYSA-N
MW336.77 g/mol
LogP2.52
Rot. Bonds4

About 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid

2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid (PubChem CID 103135517) has the molecular formula C13H14ClFO5S and a molecular weight of 336.77 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
PubChem CID103135517
Molecular FormulaC13H14ClFO5S
Molecular Weight336.77 g/mol
Exact Mass336.02
IUPAC Name2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
SMILESCC1CCC(CS(=O)(=O)c2cc(F)c(Cl)c(C(=O)O)c2)O1
InChIInChI=1S/C13H14ClFO5S/c1-7-2-3-8(20-7)6-21(18,19)9-4-10(13(16)17)12(14)11(15)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyKQHZIORGBXBWKC-UHFFFAOYSA-N
XLogP2.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-(methylsulphonyl)benzoic acid
CID 2329132
2-Chloro-5-(ethanesulfonyl)benzoic acid
CID 43140992
2,6-Dichloro-3-(2-methoxyethanesulfonyl)benzoic acid
CID 43323394
2-Chloro-3-fluoro-5-methanesulfonylbenzoic acid
CID 81461336
Methyl 2-chloro-4-fluoro-5-methylsulfonylbenzoate
CID 10611840
2-Chloro-4-fluoro-5-methylsulfonylbenzoic acid
CID 10753349
2-Chloro-5-(trifluoromethylsulfonyl)benzoic acid
CID 21217711
2-Chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid
CID 23540416
4-Chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
CID 139689196
4-Chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid
CID 139689214
4-Chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid
CID 139689235
4-Chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid
CID 139689250

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid (CID 103135517) is 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid is CC1CCC(CS(=O)(=O)c2cc(F)c(Cl)c(C(=O)O)c2)O1.
What is the InChIKey of 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is KQHZIORGBXBWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO5S/c1-7-2-3-8(20-7)6-21(18,19)9-4-10(13(16)17)12(14)11(15)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 336.77 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 103135517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).