5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid

C9H9ClO5S — CID 19042983

IUPAC5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClO5S/c1-5-3-7(15-2)6(9(11)12)4-8(5)16(10,13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyQWVXRQUIXZNBBE-UHFFFAOYSA-N
MW264.69 g/mol
LogP1.63
Rot. Bonds3

About 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid

5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid (PubChem CID 19042983) has the molecular formula C9H9ClO5S and a molecular weight of 264.69 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid
PubChem CID19042983
Molecular FormulaC9H9ClO5S
Molecular Weight264.69 g/mol
Exact Mass263.99
IUPAC Name5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClO5S/c1-5-3-7(15-2)6(9(11)12)4-8(5)16(10,13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyQWVXRQUIXZNBBE-UHFFFAOYSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid?
The IUPAC name of 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid (CID 19042983) is 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid?
The canonical SMILES for 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid is COc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid?
The InChIKey is QWVXRQUIXZNBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO5S/c1-5-3-7(15-2)6(9(11)12)4-8(5)16(10,13)14/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid?
5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid has a molecular weight of 264.69 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-methoxy-4-methylbenzoic acid is sourced from PubChem (CID 19042983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).