4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid

C14H10Cl2O4S — CID 43323776

IUPAC4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C14H10Cl2O4S/c15-11-3-1-2-9(6-11)8-21(19,20)13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyBSMSRQNHCBNVCE-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.67
Rot. Bonds4

About 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid

4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid (PubChem CID 43323776) has the molecular formula C14H10Cl2O4S and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
PubChem CID43323776
Molecular FormulaC14H10Cl2O4S
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C14H10Cl2O4S/c15-11-3-1-2-9(6-11)8-21(19,20)13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyBSMSRQNHCBNVCE-UHFFFAOYSA-N
XLogP3.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
CID 43323756
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid
CID 107044224
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid (CID 43323776) is 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2cccc(Cl)c2)c1.
What is the InChIKey of 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid?
The InChIKey is BSMSRQNHCBNVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O4S/c15-11-3-1-2-9(6-11)8-21(19,20)13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18).
What are the key properties of 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid?
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid has a molecular weight of 345.20 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).