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

C23H26O7S — CID 174844539

IUPAC4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2cc(CS(=O)O)ccc2OCC2CCCCC2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C23H26O7S/c1-14-9-18(20(23(26)27)11-17(14)22(24)25)19-10-16(13-31(28)29)7-8-21(19)30-12-15-5-3-2-4-6-15/h7-11,15H,2-6,12-13H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyONYZZJYQJUAKPR-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.74
Rot. Bonds8

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

4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174844539) has the molecular formula C23H26O7S and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
PubChem CID174844539
Molecular FormulaC23H26O7S
Molecular Weight446.52 g/mol
Exact Mass446.14
IUPAC Name4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2cc(CS(=O)O)ccc2OCC2CCCCC2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C23H26O7S/c1-14-9-18(20(23(26)27)11-17(14)22(24)25)19-10-16(13-31(28)29)7-8-21(19)30-12-15-5-3-2-4-6-15/h7-11,15H,2-6,12-13H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyONYZZJYQJUAKPR-UHFFFAOYSA-N
XLogP4.74
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
CID 151322175
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690
6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
CID 22558817
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401
5-(cyclohexylmethyl)-2-methoxybenzoic acid
CID 162393610
4-amino-2-(cyclopentylmethoxy)benzoic acid
CID 66321807
3-(cyclohexylmethoxy)-4-methylbenzohydrazide
CID 163359298
4-(cyclohexylmethoxy)-3,5-dimethylbenzoic acid
CID 43117999
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid (CID 174844539) is 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid is Cc1cc(-c2cc(CS(=O)O)ccc2OCC2CCCCC2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is ONYZZJYQJUAKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O7S/c1-14-9-18(20(23(26)27)11-17(14)22(24)25)19-10-16(13-31(28)29)7-8-21(19)30-12-15-5-3-2-4-6-15/h7-11,15H,2-6,12-13H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 446.52 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylmethoxy)-5-(sulfinomethyl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174844539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).