2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid

C12H13ClO4S — CID 106930396

IUPAC2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)COCC2CC2)ccc1Cl
InChIInChI=1S/C12H13ClO4S/c13-11-4-3-9(5-10(11)12(14)15)18(16)7-17-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyYSIBEMRDPWZPNN-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.53
Rot. Bonds6

About 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid

2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid (PubChem CID 106930396) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid
PubChem CID106930396
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)COCC2CC2)ccc1Cl
InChIInChI=1S/C12H13ClO4S/c13-11-4-3-9(5-10(11)12(14)15)18(16)7-17-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyYSIBEMRDPWZPNN-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411649
2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
CID 104539441
3-carboxy-4-chlorobenzenesulfinate
CID 59706466
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
CID 113371873
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
4-amino-5-chloro-2-(cyclopropylmethoxy)benzoic acid
CID 14403895
2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
CID 113371867
2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid
CID 106500594
2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid
CID 106500672
2-chloro-5-(cyclopropylmethoxymethyl)aniline
CID 43349982
2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid?
The IUPAC name of 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid (CID 106930396) is 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid is O=C(O)c1cc(S(=O)COCC2CC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid?
The InChIKey is YSIBEMRDPWZPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c13-11-4-3-9(5-10(11)12(14)15)18(16)7-17-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,14,15).
What are the key properties of 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid?
2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid has a molecular weight of 288.75 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid is sourced from PubChem (CID 106930396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).