4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid

C10H10Cl2O4 — CID 171862312

IUPAC4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1C(O)C(O)CCl
InChIInChI=1S/C10H10Cl2O4/c11-4-8(13)9(14)7-3-5(12)1-2-6(7)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16)
InChIKeyBIGBXPLBYYIBRA-UHFFFAOYSA-N
MW265.09 g/mol
LogP1.67
Rot. Bonds4

About 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid

4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid (PubChem CID 171862312) has the molecular formula C10H10Cl2O4 and a molecular weight of 265.09 g/mol. Its IUPAC name is 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
PubChem CID171862312
Molecular FormulaC10H10Cl2O4
Molecular Weight265.09 g/mol
Exact Mass264.00
IUPAC Name4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1C(O)C(O)CCl
InChIInChI=1S/C10H10Cl2O4/c11-4-8(13)9(14)7-3-5(12)1-2-6(7)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16)
InChIKeyBIGBXPLBYYIBRA-UHFFFAOYSA-N
XLogP1.67
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
2-carbamoyl-5-chlorobenzoic acid
CID 57087443
bis[4-chloro-2-(dihydroxymethyl)phenyl]methanone
CID 139604109

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid?
The IUPAC name of 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid (CID 171862312) is 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid is O=C(O)c1ccc(Cl)cc1C(O)C(O)CCl.
What is the InChIKey of 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid?
The InChIKey is BIGBXPLBYYIBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O4/c11-4-8(13)9(14)7-3-5(12)1-2-6(7)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16).
What are the key properties of 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid?
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid has a molecular weight of 265.09 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid is sourced from PubChem (CID 171862312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).