disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate

C14H12Na2O7S2 — CID 53471251

IUPACdisodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate
SMILESCc1cccc(S(=O)(=O)[O-])c1Oc1c(C)cccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H14O7S2.2Na/c1-9-5-3-7-11(22(15,16)17)13(9)21-14-10(2)6-4-8-12(14)23(18,19)20;;/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyKIJXFUZOQIQMKG-UHFFFAOYSA-L
MW402.36 g/mol
LogP-4.09
Rot. Bonds4

About disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate

disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate (PubChem CID 53471251) has the molecular formula C14H12Na2O7S2 and a molecular weight of 402.36 g/mol. Its IUPAC name is disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate
PubChem CID53471251
Molecular FormulaC14H12Na2O7S2
Molecular Weight402.36 g/mol
Exact Mass401.98
IUPAC Namedisodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate
SMILESCc1cccc(S(=O)(=O)[O-])c1Oc1c(C)cccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H14O7S2.2Na/c1-9-5-3-7-11(22(15,16)17)13(9)21-14-10(2)6-4-8-12(14)23(18,19)20;;/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyKIJXFUZOQIQMKG-UHFFFAOYSA-L
XLogP-4.09
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Disodium decylphenoxybenzenedisulfonate
CID 22833332
Benzenesulfonic acid, oxybis[decyl-, sodium salt (1:2)
CID 23366630
Benzenesulfonic acid, hexadecyl(sulfophenoxy)-, sodium salt (1:2)
CID 90684438
Benzenesulfonic acid, dodecyl(sulfophenoxy)-, sodium salt (1:2)
CID 21125034
Disodium oxybis(hexadecylbenzenesulfonate)
CID 73556608
Benzenesulfonic acid, oxybis(methyl-, sodium salt (1:2)
CID 175398
4-Ethyl-phenoxathiine 10,10-dioxide
CID 10730054
4-Methyl-phenoxathiine 10,10-dioxide
CID 44307520
Disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate
CID 22134100
Benzenesulfonic acid, dodecyl(sulfophenoxy)-, ammonium salt (1:2)
CID 172053
3-Dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 172054
4-(2-Methylphenoxy)benzene-1-sulfonyl chloride
CID 2794712

Frequently Asked Questions

What is the IUPAC name of disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate?
The IUPAC name of disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate (CID 53471251) is disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate.
What is the SMILES notation for disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate?
The canonical SMILES for disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate is Cc1cccc(S(=O)(=O)[O-])c1Oc1c(C)cccc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate?
The InChIKey is KIJXFUZOQIQMKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H14O7S2.2Na/c1-9-5-3-7-11(22(15,16)17)13(9)21-14-10(2)6-4-8-12(14)23(18,19)20;;/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate?
disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate has a molecular weight of 402.36 g/mol, XLogP of -4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate is sourced from PubChem (CID 53471251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).