4-chloro-2-methyl-5-sulfinobenzoic acid

C8H7ClO4S — CID 10633493

IUPAC4-chloro-2-methyl-5-sulfinobenzoic acid
SMILESCc1cc(Cl)c(S(=O)O)cc1C(=O)O
InChIInChI=1S/C8H7ClO4S/c1-4-2-6(9)7(14(12)13)3-5(4)8(10)11/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKeyDTWSXUKNBYHMQH-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.93
Rot. Bonds2

About 4-chloro-2-methyl-5-sulfinobenzoic acid

4-chloro-2-methyl-5-sulfinobenzoic acid (PubChem CID 10633493) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-sulfinobenzoic acid.

Molecular Properties

Compound Name4-chloro-2-methyl-5-sulfinobenzoic acid
PubChem CID10633493
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Name4-chloro-2-methyl-5-sulfinobenzoic acid
SMILESCc1cc(Cl)c(S(=O)O)cc1C(=O)O
InChIInChI=1S/C8H7ClO4S/c1-4-2-6(9)7(14(12)13)3-5(4)8(10)11/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKeyDTWSXUKNBYHMQH-UHFFFAOYSA-N
XLogP1.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-sulfinobenzoic acid?
The IUPAC name of 4-chloro-2-methyl-5-sulfinobenzoic acid (CID 10633493) is 4-chloro-2-methyl-5-sulfinobenzoic acid.
What is the SMILES notation for 4-chloro-2-methyl-5-sulfinobenzoic acid?
The canonical SMILES for 4-chloro-2-methyl-5-sulfinobenzoic acid is Cc1cc(Cl)c(S(=O)O)cc1C(=O)O.
What is the InChIKey of 4-chloro-2-methyl-5-sulfinobenzoic acid?
The InChIKey is DTWSXUKNBYHMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c1-4-2-6(9)7(14(12)13)3-5(4)8(10)11/h2-3H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-chloro-2-methyl-5-sulfinobenzoic acid?
4-chloro-2-methyl-5-sulfinobenzoic acid has a molecular weight of 234.66 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-sulfinobenzoic acid is sourced from PubChem (CID 10633493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).