2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid

C13H14ClFO5S — CID 81451931

IUPAC2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CC2CCCCO2)cc(F)c1Cl
InChIInChI=1S/C13H14ClFO5S/c14-12-10(13(16)17)5-9(6-11(12)15)21(18,19)7-8-3-1-2-4-20-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyRBLBQQAIIRHGRF-UHFFFAOYSA-N
MW336.77 g/mol
LogP2.52
Rot. Bonds4

About 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid

2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid (PubChem CID 81451931) has the molecular formula C13H14ClFO5S and a molecular weight of 336.77 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
PubChem CID81451931
Molecular FormulaC13H14ClFO5S
Molecular Weight336.77 g/mol
Exact Mass336.02
IUPAC Name2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CC2CCCCO2)cc(F)c1Cl
InChIInChI=1S/C13H14ClFO5S/c14-12-10(13(16)17)5-9(6-11(12)15)21(18,19)7-8-3-1-2-4-20-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyRBLBQQAIIRHGRF-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-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135517
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
CID 106699009
5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81461648
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 65163000
2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
CID 71979163
2-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 64716675

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid (CID 81451931) is 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)CC2CCCCO2)cc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is RBLBQQAIIRHGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO5S/c14-12-10(13(16)17)5-9(6-11(12)15)21(18,19)7-8-3-1-2-4-20-8/h5-6,8H,1-4,7H2,(H,16,17).
What are the key properties of 2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid?
2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)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-(oxan-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 81451931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).