4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid

C10H9ClN4O4S — CID 107044224

IUPAC4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid
SMILESCn1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)n1
InChIInChI=1S/C10H9ClN4O4S/c1-15-13-9(12-14-15)5-20(18,19)8-4-6(10(16)17)2-3-7(8)11/h2-4H,5H2,1H3,(H,16,17)
InChIKeyIIYQBZXJDCPCPM-UHFFFAOYSA-N
MW316.73 g/mol
LogP0.54
Rot. Bonds4

About 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid

4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid (PubChem CID 107044224) has the molecular formula C10H9ClN4O4S and a molecular weight of 316.73 g/mol. Its IUPAC name is 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid
PubChem CID107044224
Molecular FormulaC10H9ClN4O4S
Molecular Weight316.73 g/mol
Exact Mass316.00
IUPAC Name4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid
SMILESCn1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)n1
InChIInChI=1S/C10H9ClN4O4S/c1-15-13-9(12-14-15)5-20(18,19)8-4-6(10(16)17)2-3-7(8)11/h2-4H,5H2,1H3,(H,16,17)
InChIKeyIIYQBZXJDCPCPM-UHFFFAOYSA-N
XLogP0.54
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323746
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
CID 43323756
4-methoxy-3-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107040973

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid (CID 107044224) is 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid is Cn1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid?
The InChIKey is IIYQBZXJDCPCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O4S/c1-15-13-9(12-14-15)5-20(18,19)8-4-6(10(16)17)2-3-7(8)11/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid?
4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid has a molecular weight of 316.73 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 107044224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).