4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid

C25H22O7S — CID 151322175

IUPAC4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2cc(S(=O)(=O)c3ccccc3)ccc2OCC2CC2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C25H22O7S/c1-15-11-20(22(25(28)29)13-19(15)24(26)27)21-12-18(9-10-23(21)32-14-16-7-8-16)33(30,31)17-5-3-2-4-6-17/h2-6,9-13,16H,7-8,14H2,1H3,(H,26,27)(H,28,29)
InChIKeyOGRROQGUEVISDA-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.68
Rot. Bonds8

About 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid

4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid (PubChem CID 151322175) has the molecular formula C25H22O7S and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
PubChem CID151322175
Molecular FormulaC25H22O7S
Molecular Weight466.51 g/mol
Exact Mass466.11
IUPAC Name4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2cc(S(=O)(=O)c3ccccc3)ccc2OCC2CC2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C25H22O7S/c1-15-11-20(22(25(28)29)13-19(15)24(26)27)21-12-18(9-10-23(21)32-14-16-7-8-16)33(30,31)17-5-3-2-4-6-17/h2-6,9-13,16H,7-8,14H2,1H3,(H,26,27)(H,28,29)
InChIKeyOGRROQGUEVISDA-UHFFFAOYSA-N
XLogP4.68
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid (CID 151322175) is 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid is Cc1cc(-c2cc(S(=O)(=O)c3ccccc3)ccc2OCC2CC2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is OGRROQGUEVISDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O7S/c1-15-11-20(22(25(28)29)13-19(15)24(26)27)21-12-18(9-10-23(21)32-14-16-7-8-16)33(30,31)17-5-3-2-4-6-17/h2-6,9-13,16H,7-8,14H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 466.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 151322175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).