3-chlorosulfonyl-4-propan-2-yloxybenzoic acid

C10H11ClO5S — CID 43145265

IUPAC3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H11ClO5S/c1-6(2)16-8-4-3-7(10(12)13)5-9(8)17(11,14)15/h3-6H,1-2H3,(H,12,13)
InChIKeyXCZRAAMECBNCLE-UHFFFAOYSA-N
MW278.71 g/mol
LogP2.10
Rot. Bonds4

About 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid

3-chlorosulfonyl-4-propan-2-yloxybenzoic acid (PubChem CID 43145265) has the molecular formula C10H11ClO5S and a molecular weight of 278.71 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
PubChem CID43145265
Molecular FormulaC10H11ClO5S
Molecular Weight278.71 g/mol
Exact Mass278.00
IUPAC Name3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H11ClO5S/c1-6(2)16-8-4-3-7(10(12)13)5-9(8)17(11,14)15/h3-6H,1-2H3,(H,12,13)
InChIKeyXCZRAAMECBNCLE-UHFFFAOYSA-N
XLogP2.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320
3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
CID 82909826
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
CID 165461434
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid (CID 43145265) is 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid?
The InChIKey is XCZRAAMECBNCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO5S/c1-6(2)16-8-4-3-7(10(12)13)5-9(8)17(11,14)15/h3-6H,1-2H3,(H,12,13).
What are the key properties of 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid?
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid has a molecular weight of 278.71 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 43145265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).