4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane

C10H22O7P4S — CID 172801649

IUPAC4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
SMILESCc1c(C(=O)O)cc(C(=O)O)c(C)c1S(=O)(=O)O.P.P.P.P
InChIInChI=1S/C10H10O7S.4H3P/c1-4-6(9(11)12)3-7(10(13)14)5(2)8(4)18(15,16)17;;;;/h3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);4*1H3
InChIKeyQYGMBWXKEAJAOL-UHFFFAOYSA-N
MW410.24 g/mol
LogP1.18
Rot. Bonds3

About 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane

4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane (PubChem CID 172801649) has the molecular formula C10H22O7P4S and a molecular weight of 410.24 g/mol. Its IUPAC name is 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane.

Molecular Properties

Compound Name4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
PubChem CID172801649
Molecular FormulaC10H22O7P4S
Molecular Weight410.24 g/mol
Exact Mass410.00
IUPAC Name4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
SMILESCc1c(C(=O)O)cc(C(=O)O)c(C)c1S(=O)(=O)O.P.P.P.P
InChIInChI=1S/C10H10O7S.4H3P/c1-4-6(9(11)12)3-7(10(13)14)5(2)8(4)18(15,16)17;;;;/h3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);4*1H3
InChIKeyQYGMBWXKEAJAOL-UHFFFAOYSA-N
XLogP1.18
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)
CID 140600406
sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
CID 173226136
disodium;1,5-disulfonaphthalene-2,6-dicarboxylic acid;hydride
CID 173376670
2,3-dimethylterephthalic acid
CID 158313107
3-ethylsulfonyl-2,4-dimethylbenzoic acid
CID 125468614
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid
CID 158513930
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
3,4-diamino-2-sulfobenzoic acid
CID 87161662
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
sodium 4-methyl-2-sulfobenzene-3-ide-1-carboxylic acid
CID 19977753

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane?
The IUPAC name of 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane (CID 172801649) is 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane.
What is the SMILES notation for 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane?
The canonical SMILES for 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane is Cc1c(C(=O)O)cc(C(=O)O)c(C)c1S(=O)(=O)O.P.P.P.P.
What is the InChIKey of 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane?
The InChIKey is QYGMBWXKEAJAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S.4H3P/c1-4-6(9(11)12)3-7(10(13)14)5(2)8(4)18(15,16)17;;;;/h3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);4*1H3.
What are the key properties of 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane?
4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane has a molecular weight of 410.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane is sourced from PubChem (CID 172801649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).