2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate

C30H24O6S2 — CID 156628125

IUPAC2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)[O-])c([S+]2c3ccccc3[S+](c3cc(C)c(OC)cc3C(=O)[O-])c3ccccc32)cc1C
InChIInChI=1S/C30H24O6S2/c1-17-13-27(19(29(31)32)15-21(17)35-3)37-23-9-5-7-11-25(23)38(26-12-8-6-10-24(26)37)28-14-18(2)22(36-4)16-20(28)30(33)34/h5-16H,1-4H3
InChIKeyNESKTZFIVVNHTP-UHFFFAOYSA-N
MW544.65 g/mol
LogP3.55
Rot. Bonds6

About 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate

2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate (PubChem CID 156628125) has the molecular formula C30H24O6S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate
PubChem CID156628125
Molecular FormulaC30H24O6S2
Molecular Weight544.65 g/mol
Exact Mass544.10
IUPAC Name2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)[O-])c([S+]2c3ccccc3[S+](c3cc(C)c(OC)cc3C(=O)[O-])c3ccccc32)cc1C
InChIInChI=1S/C30H24O6S2/c1-17-13-27(19(29(31)32)15-21(17)35-3)37-23-9-5-7-11-25(23)38(26-12-8-6-10-24(26)37)28-14-18(2)22(36-4)16-20(28)30(33)34/h5-16H,1-4H3
InChIKeyNESKTZFIVVNHTP-UHFFFAOYSA-N
XLogP3.55
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate with MolForge

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Related Compounds

2-methoxybenzoate;hydrochloride
CID 18793456
(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493
2,5-dimethoxy-4-methylbenzamide
CID 82491295
5-chloro-2-methoxybenzoate
CID 6933314
2,4-dimethoxybenzoate
CID 6947027
N-tert-butyl-4-methoxy-2,5-dimethylbenzamide
CID 110761615
[4-(2,5-dimethoxy-4-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802050
azulene-1,3-dicarboxylate
CID 140764257
(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-phenylmethanone
CID 174443655
2-(2-methoxynaphthalen-1-yl)-8-methylquinoline-4-carboxylate
CID 7139665
2-amino-3-methoxy-5-methylbenzoate
CID 9442555
2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate?
The IUPAC name of 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate (CID 156628125) is 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate.
What is the SMILES notation for 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate?
The canonical SMILES for 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate is COc1cc(C(=O)[O-])c([S+]2c3ccccc3[S+](c3cc(C)c(OC)cc3C(=O)[O-])c3ccccc32)cc1C.
What is the InChIKey of 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate?
The InChIKey is NESKTZFIVVNHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O6S2/c1-17-13-27(19(29(31)32)15-21(17)35-3)37-23-9-5-7-11-25(23)38(26-12-8-6-10-24(26)37)28-14-18(2)22(36-4)16-20(28)30(33)34/h5-16H,1-4H3.
What are the key properties of 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate?
2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate has a molecular weight of 544.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-carboxylato-4-methoxy-5-methylphenyl)thianthrene-5,10-diium-5-yl]-5-methoxy-4-methylbenzoate is sourced from PubChem (CID 156628125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).