2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid

C15H13ClO5S — CID 66877737

IUPAC2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C[C@H](O)c2ccccc2)cc1Cl
InChIInChI=1S/C15H13ClO5S/c16-13-8-11(6-7-12(13)15(18)19)22(20,21)9-14(17)10-4-2-1-3-5-10/h1-8,14,17H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyIAOWUROVAVGHQD-AWEZNQCLSA-N
MW340.78 g/mol
LogP2.55
Rot. Bonds5

About 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid

2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid (PubChem CID 66877737) has the molecular formula C15H13ClO5S and a molecular weight of 340.78 g/mol. Its IUPAC name is 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid
PubChem CID66877737
Molecular FormulaC15H13ClO5S
Molecular Weight340.78 g/mol
Exact Mass340.02
IUPAC Name2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C[C@H](O)c2ccccc2)cc1Cl
InChIInChI=1S/C15H13ClO5S/c16-13-8-11(6-7-12(13)15(18)19)22(20,21)9-14(17)10-4-2-1-3-5-10/h1-8,14,17H,9H2,(H,18,19)/t14-/m0/s1
InChIKeyIAOWUROVAVGHQD-AWEZNQCLSA-N
XLogP2.55
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
CID 107090518
2-hydroxy-2-phenylethanesulfonyl chloride
CID 115032395
4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid
CID 123199983
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid (CID 66877737) is 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)C[C@H](O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid?
The InChIKey is IAOWUROVAVGHQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13ClO5S/c16-13-8-11(6-7-12(13)15(18)19)22(20,21)9-14(17)10-4-2-1-3-5-10/h1-8,14,17H,9H2,(H,18,19)/t14-/m0/s1.
What are the key properties of 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid?
2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid has a molecular weight of 340.78 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid is sourced from PubChem (CID 66877737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).